{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,2,21]],"date-time":"2025-02-21T03:18:29Z","timestamp":1740107909359,"version":"3.37.3"},"reference-count":130,"publisher":"Springer Science and Business Media LLC","issue":"7","license":[{"start":{"date-parts":[[2024,6,20]],"date-time":"2024-06-20T00:00:00Z","timestamp":1718841600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2024,6,20]],"date-time":"2024-06-20T00:00:00Z","timestamp":1718841600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2024,7]]},"DOI":"10.1007\/s00894-024-06019-7","type":"journal-article","created":{"date-parts":[[2024,6,20]],"date-time":"2024-06-20T21:01:47Z","timestamp":1718917307000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Microsolvation of cobalt, nickel, and copper atoms with ammonia: a theoretical study of the solvated electron precursors"],"prefix":"10.1007","volume":"30","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8412-4147","authenticated-orcid":false,"given":"Mohammad Esma\u00efl","family":"Alikhani","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Bruno","family":"Madeb\u00e8ne","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Bernard","family":"Silvi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2024,6,20]]},"reference":[{"key":"6019_CR1","doi-asserted-by":"publisher","first-page":"3103","DOI":"10.1063\/1.439515","volume":"72","author":"PP Edwards","year":"2008","unstructured":"Edwards PP, Lusis AR, Sienko MJ (2008) Conduction- and localized-electron spin resonance in the lithium\u2013methylamine system: inferences for the existence of the metallic compound tetramethylaminelithium(zero), Li(CH\u2083NH\u2082)\u2084. J Chem Phys 72:3103\u20133112. https:\/\/doi.org\/10.1063\/1.439515","journal-title":"J Chem Phys"},{"key":"6019_CR2","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1098\/rstl.1807.0001","volume":"97","author":"H Davy","year":"1807","unstructured":"Davy H (1807) I. The Bakerian Lecture, on some chemical agencies of electricity. Philos Trans R Soc Lond 97:1\u201356. https:\/\/doi.org\/10.1098\/rstl.1807.0001","journal-title":"Philos Trans R Soc Lond"},{"key":"6019_CR3","doi-asserted-by":"publisher","first-page":"135","DOI":"10.1016\/S0898-8838(08)60140-3","volume":"25","author":"PP Edwards","year":"1982","unstructured":"Edwards PP (1982) The electronic properties of metal solutions in liquid ammonia and related solvents. Adv Inorg Chem 25:135\u2013185. https:\/\/doi.org\/10.1016\/S0898-8838(08)60140-3","journal-title":"Adv Inorg Chem"},{"key":"6019_CR4","doi-asserted-by":"publisher","first-page":"59","DOI":"10.1002\/cphc.200700686","volume":"9","author":"SJM Thomas","year":"2008","unstructured":"Thomas SJM, Edwards PP, Kuznetsov VL (2008) Sir Humphry Davy: boundless chemist, physicist, poet and man of action. ChemPhysChem 9:59\u201366. https:\/\/doi.org\/10.1002\/cphc.200700686","journal-title":"ChemPhysChem"},{"key":"6019_CR5","doi-asserted-by":"publisher","first-page":"20140174","DOI":"10.1098\/rsta.2014.0174","volume":"373","author":"JL Dye","year":"2015","unstructured":"Dye JL (2015) The alkali metals: 200 years of surprises. Phil Trans R Soc A 373:20140174. https:\/\/doi.org\/10.1098\/rsta.2014.0174","journal-title":"Phil Trans R Soc A"},{"key":"6019_CR6","doi-asserted-by":"publisher","first-page":"1557","DOI":"10.1021\/ja01965a003","volume":"29","author":"CA Kraus","year":"1907","unstructured":"Kraus CA (1907) Solutions of metals in non-metallic solvents; I. General properties of solutions of metals in liquid ammonia. J Am Chem Soc 29:1557\u20131571. https:\/\/doi.org\/10.1021\/ja01965a003","journal-title":"J Am Chem Soc"},{"key":"6019_CR7","doi-asserted-by":"publisher","first-page":"5178","DOI":"10.1021\/ja01167a107","volume":"72","author":"AD McElroy","year":"1950","unstructured":"McElroy AD, Kleinberg J, Davidson AW (1950) Metallic aluminum in solution in liquid ammonia. J Am Chem Soc 72:5178\u20135180. https:\/\/doi.org\/10.1021\/ja01167a107","journal-title":"J Am Chem Soc"},{"key":"6019_CR8","doi-asserted-by":"publisher","first-page":"83","DOI":"10.1021\/ed030p83","volume":"30","author":"CA Kraus","year":"1953","unstructured":"Kraus CA (1953) Fragments of chemistry. 10. Physical properties of metal solutions. J Chem Educ 30:83. https:\/\/doi.org\/10.1021\/ed030p83","journal-title":"J Chem Educ"},{"key":"6019_CR9","doi-asserted-by":"publisher","first-page":"1076","DOI":"10.1021\/ic50009a054","volume":"2","author":"C Hallada","year":"1963","unstructured":"Hallada C, Jolly WL (1963) Absorption spectra of calcium-ammonia solutions. Inorg Chem 2:1076\u20131077. https:\/\/doi.org\/10.1021\/ic50009a054","journal-title":"Inorg Chem"},{"key":"6019_CR10","doi-asserted-by":"publisher","first-page":"665","DOI":"10.1080\/00018736900101377","volume":"18","author":"R Catterall","year":"1969","unstructured":"Catterall R, Mott NF (1969) Metal-ammonia solutions. Adv Phys 18:665\u2013680. https:\/\/doi.org\/10.1080\/00018736900101377","journal-title":"Adv Phys"},{"key":"6019_CR11","doi-asserted-by":"publisher","first-page":"6570","DOI":"10.1021\/ja00094a011","volume":"116","author":"MG De Backer","year":"1994","unstructured":"De Backer MG, Mkadmi EB, Sauvage FX et al (1994) Lithium-ethylamine and lithium-sodium-ethylamine systems: a nonmetallic liquid electride and the lowest melting fused salt. J Am Chem Soc 116:6570\u20136576. https:\/\/doi.org\/10.1021\/ja00094a011","journal-title":"J Am Chem Soc"},{"key":"6019_CR12","doi-asserted-by":"publisher","first-page":"903","DOI":"10.1016\/S0925-8388(98)00481-2","volume":"275\u2013277","author":"H Imamura","year":"1998","unstructured":"Imamura H, Mizuno K, Ohishi K et al (1998) Catalytic properties of lanthanide amide, imide and nitride formed by thermal degradation of liquid ammonia solutions of Eu and Yb metal. J Alloy Compd 275\u2013277:903\u2013907. https:\/\/doi.org\/10.1016\/S0925-8388(98)00481-2","journal-title":"J Alloy Compd"},{"key":"6019_CR13","doi-asserted-by":"publisher","first-page":"9209","DOI":"10.1021\/ja212015b","volume":"134","author":"K Maeda","year":"2012","unstructured":"Maeda K, Lodge MTJ, Harmer J et al (2012) Electron tunneling in lithium\u2013ammonia solutions probed by frequency-dependent electron spin relaxation studies. J Am Chem Soc 134:9209\u20139218. https:\/\/doi.org\/10.1021\/ja212015b","journal-title":"J Am Chem Soc"},{"key":"6019_CR14","doi-asserted-by":"publisher","first-page":"8198","DOI":"10.1002\/anie.200900373","volume":"48","author":"E Zurek","year":"2009","unstructured":"Zurek E, Edwards PP, Hoffmann R (2009) A molecular perspective on lithium\u2013ammonia solutions. Angew Chem Int Ed 48:8198\u20138232. https:\/\/doi.org\/10.1002\/anie.200900373","journal-title":"Angew Chem Int Ed"},{"key":"6019_CR15","doi-asserted-by":"publisher","first-page":"3535","DOI":"10.1021\/ja109397k","volume":"133","author":"E Zurek","year":"2011","unstructured":"Zurek E, Wen X-D, Hoffmann R (2011) (Barely) Solid Li(NH3)4: the electronics of an expanded metal. J Am Chem Soc 133:3535\u20133547. https:\/\/doi.org\/10.1021\/ja109397k","journal-title":"J Am Chem Soc"},{"key":"6019_CR16","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1021\/cr60323a001","volume":"80","author":"D-F Feng","year":"1980","unstructured":"Feng D-F, Kevan L (1980) Theoretical models for solvated electrons. Chem Rev 80:1\u201320. https:\/\/doi.org\/10.1021\/cr60323a001","journal-title":"Chem Rev"},{"key":"6019_CR17","doi-asserted-by":"publisher","first-page":"10778","DOI":"10.1039\/C4CC03397C","volume":"50","author":"AG Seel","year":"2014","unstructured":"Seel AG, Zurek E, Ramirez-Cuesta AJ et al (2014) Low energy structural dynamics and constrained libration of Li(NH3)4, the lowest melting point metal. Chem Commun 50:10778\u201310781. https:\/\/doi.org\/10.1039\/C4CC03397C","journal-title":"Chem Commun"},{"key":"6019_CR18","doi-asserted-by":"publisher","first-page":"106307","DOI":"10.1016\/j.sab.2021.106307","volume":"186","author":"DT Elg","year":"2021","unstructured":"Elg DT, Delgado HE, Martin DC et al (2021) Recent advances in understanding the role of solvated electrons at the plasma-liquid interface of solution-based gas discharges. Spectrochim Acta, Part B 186:106307. https:\/\/doi.org\/10.1016\/j.sab.2021.106307","journal-title":"Spectrochim Acta, Part B"},{"key":"6019_CR19","doi-asserted-by":"publisher","first-page":"115001","DOI":"10.1103\/PhysRevMaterials.6.115001","volume":"6","author":"F Sacchetti","year":"2022","unstructured":"Sacchetti F, Demmel F, Guarini E, Petrillo C (2022) Complex dynamics in low electron density lithium ammonia solutions. Interacting modes revealed by comparing neutron and x-ray inelastic scattering. Phys Rev Materials 6:115001. https:\/\/doi.org\/10.1103\/PhysRevMaterials.6.115001","journal-title":"Phys Rev Materials"},{"key":"6019_CR20","doi-asserted-by":"publisher","first-page":"11535","DOI":"10.1021\/jp103961j","volume":"114","author":"WJ Glover","year":"2010","unstructured":"Glover WJ, Larsen RE, Schwartz BJ (2010) Nature of sodium atoms\/(Na+, e\u2212) contact pairs in liquid tetrahydrofuran. J Phys Chem B 114:11535\u201311543. https:\/\/doi.org\/10.1021\/jp103961j","journal-title":"J Phys Chem B"},{"key":"6019_CR21","doi-asserted-by":"publisher","first-page":"24186","DOI":"10.1039\/C8CP05497E","volume":"20","author":"IR Ariyarathna","year":"2018","unstructured":"Ariyarathna IR, Paw\u0142owski F, Ortiz JV, Miliordos E (2018) Molecules mimicking atoms: monomers and dimers of alkali metal solvated electron precursors. Phys Chem Chem Phys 20:24186\u201324191. https:\/\/doi.org\/10.1039\/C8CP05497E","journal-title":"Phys Chem Chem Phys"},{"key":"6019_CR22","doi-asserted-by":"publisher","first-page":"2500","DOI":"10.1021\/acs.jpcb.6b00412","volume":"120","author":"VV Chaban","year":"2016","unstructured":"Chaban VV, Prezhdo OV (2016) Electron solvation in liquid ammonia: lithium, sodium, magnesium, and calcium as electron sources. J Phys Chem B 120:2500\u20132506. https:\/\/doi.org\/10.1021\/acs.jpcb.6b00412","journal-title":"J Phys Chem B"},{"key":"6019_CR23","doi-asserted-by":"publisher","first-page":"044309","DOI":"10.1063\/1.5037401","volume":"149","author":"M On\u010d\u00e1k","year":"2018","unstructured":"On\u010d\u00e1k M, Taxer T, Barwa E et al (2018) Photochemistry and spectroscopy of small hydrated magnesium clusters Mg+(H2O) n, n = 1\u20135. J Chem Phys 149:044309. https:\/\/doi.org\/10.1063\/1.5037401","journal-title":"J Chem Phys"},{"key":"6019_CR24","doi-asserted-by":"publisher","first-page":"84","DOI":"10.1021\/acs.jpclett.7b03000","volume":"9","author":"IR Ariyarathna","year":"2018","unstructured":"Ariyarathna IR, Khan SN, Paw\u0142owski F et al (2018) Aufbau rules for solvated electron precursors: Be(NH3)40,\u00b1 complexes and beyond. J Phys Chem Lett 9:84\u201388. https:\/\/doi.org\/10.1021\/acs.jpclett.7b03000","journal-title":"J Phys Chem Lett"},{"key":"6019_CR25","doi-asserted-by":"publisher","first-page":"15861","DOI":"10.1039\/C9CP01897B","volume":"21","author":"IR Ariyarathna","year":"2019","unstructured":"Ariyarathna IR, Miliordos E (2019) Superatomic nature of alkaline earth metal\u2013water complexes: the cases of Be(H2O)0,+4 and Mg(H2O)0,+6. Phys Chem Chem Phys 21:15861\u201315870. https:\/\/doi.org\/10.1039\/C9CP01897B","journal-title":"Phys Chem Chem Phys"},{"key":"6019_CR26","doi-asserted-by":"publisher","first-page":"6744","DOI":"10.1021\/acs.jpca.9b04966","volume":"123","author":"IR Ariyarathna","year":"2019","unstructured":"Ariyarathna IR, Almeida NMS, Miliordos E (2019) Stability and electronic features of calcium hexa-, hepta-, and octa-coordinated ammonia complexes: a first-principles study. J Phys Chem A 123:6744\u20136750. https:\/\/doi.org\/10.1021\/acs.jpca.9b04966","journal-title":"J Phys Chem A"},{"key":"6019_CR27","doi-asserted-by":"publisher","first-page":"505","DOI":"10.1021\/acs.jpca.9b07734","volume":"124","author":"IR Ariyarathna","year":"2020","unstructured":"Ariyarathna IR, Paw\u0142owski F, Ortiz JV, Miliordos E (2020) Aufbau principle for diffuse electrons of double-shell metal ammonia complexes: the case of M(NH 3) 4 @12NH 3, M = Li, Be +, B 2+. J Phys Chem A 124:505\u2013512. https:\/\/doi.org\/10.1021\/acs.jpca.9b07734","journal-title":"J Phys Chem A"},{"key":"6019_CR28","doi-asserted-by":"publisher","first-page":"194302","DOI":"10.1063\/5.0089815","volume":"156","author":"BA Jackson","year":"2022","unstructured":"Jackson BA, Miliordos E (2022) The nature of supermolecular bonds: investigating hydrocarbon linked beryllium solvated electron precursors. J Chem Phys 156:194302. https:\/\/doi.org\/10.1063\/5.0089815","journal-title":"J Chem Phys"},{"key":"6019_CR29","doi-asserted-by":"publisher","first-page":"015001","DOI":"10.1088\/2516-1075\/ac495c","volume":"4","author":"Z Jordan","year":"2022","unstructured":"Jordan Z, Khan SN, Jackson BA, Miliordos E (2022) Can boron form coordination complexes with diffuse electrons? Evidence for linked solvated electron precursors. Electron Struct 4:015001. https:\/\/doi.org\/10.1088\/2516-1075\/ac495c","journal-title":"Electron Struct"},{"key":"6019_CR30","doi-asserted-by":"publisher","first-page":"4400","DOI":"10.1021\/acs.jpca.0c00693","volume":"124","author":"SN Khan","year":"2020","unstructured":"Khan SN, Miliordos E (2020) Scandium in neutral and positively charged ammonia complexes: balancing between Sc 2+ and Sc 3+. J Phys Chem A 124:4400\u20134412. https:\/\/doi.org\/10.1021\/acs.jpca.0c00693","journal-title":"J Phys Chem A"},{"key":"6019_CR31","doi-asserted-by":"publisher","first-page":"7098","DOI":"10.1039\/C8CP07663D","volume":"21","author":"NMS Almeida","year":"2019","unstructured":"Almeida NMS, Miliordos E (2019) Electronic and structural features of octa-coordinated yttrium\u2013ammonia complexes: the first neutral solvated electron precursor with eight ligands and three outer electrons. Phys Chem Chem Phys 21:7098\u20137104. https:\/\/doi.org\/10.1039\/C8CP07663D","journal-title":"Phys Chem Chem Phys"},{"key":"6019_CR32","doi-asserted-by":"publisher","first-page":"014303","DOI":"10.1063\/5.0054648","volume":"155","author":"BA Jackson","year":"2021","unstructured":"Jackson BA, Miliordos E (2021) Electronic and geometric structure of cationic and neutral chromium and molybdenum ammonia complexes. J Chem Phys 155:014303. https:\/\/doi.org\/10.1063\/5.0054648","journal-title":"J Chem Phys"},{"key":"6019_CR33","doi-asserted-by":"publisher","first-page":"5641","DOI":"10.1021\/cr300144z","volume":"112","author":"L Turi","year":"2012","unstructured":"Turi L, Rossky PJ (2012) Theoretical studies of spectroscopy and dynamics of hydrated electrons. Chem Rev 112:5641\u20135674. https:\/\/doi.org\/10.1021\/cr300144z","journal-title":"Chem Rev"},{"key":"6019_CR34","doi-asserted-by":"publisher","first-page":"5578","DOI":"10.1021\/cr300063r","volume":"112","author":"E Alizadeh","year":"2012","unstructured":"Alizadeh E, Sanche L (2012) Precursors of solvated electrons in radiobiological physics and chemistry. Chem Rev 112:5578\u20135602. https:\/\/doi.org\/10.1021\/cr300063r","journal-title":"Chem Rev"},{"key":"6019_CR35","doi-asserted-by":"publisher","first-page":"4158","DOI":"10.1021\/jp013835k","volume":"106","author":"AL Sobolewski","year":"2002","unstructured":"Sobolewski AL, Domcke W (2002) Ab initio investigation of the structure and spectroscopy of hydronium\u2212water clusters. J Phys Chem A 106:4158\u20134167. https:\/\/doi.org\/10.1021\/jp013835k","journal-title":"J Phys Chem A"},{"key":"6019_CR36","doi-asserted-by":"publisher","first-page":"154","DOI":"10.1016\/B978-044452821-6\/50026-5","volume-title":"Femtochemistry VII","author":"S Neumann","year":"2006","unstructured":"Neumann S, Eisfeld W, Sobolewski AL, Domcke W (2006) Simulation of resonance Raman spectra of the solvated electron in water and methanol. Femtochemistry VII. Elsevier, pp 154\u2013162"},{"key":"6019_CR37","doi-asserted-by":"publisher","first-page":"5264","DOI":"10.1002\/anie.201006521","volume":"50","author":"KR Siefermann","year":"2011","unstructured":"Siefermann KR, Abel B (2011) The hydrated electron: a seemingly familiar chemical and biological transient. Angew Chem Int Ed 50:5264\u20135272. https:\/\/doi.org\/10.1002\/anie.201006521","journal-title":"Angew Chem Int Ed"},{"key":"6019_CR38","doi-asserted-by":"publisher","first-page":"22","DOI":"10.1039\/C1CP21803D","volume":"14","author":"B Abel","year":"2012","unstructured":"Abel B, Buck U, Sobolewski AL, Domcke W (2012) On the nature and signatures of the solvated electron in water. Phys Chem Chem Phys 14:22\u201334. https:\/\/doi.org\/10.1039\/C1CP21803D","journal-title":"Phys Chem Chem Phys"},{"key":"6019_CR39","doi-asserted-by":"publisher","first-page":"9746","DOI":"10.1002\/anie.201404328","volume":"53","author":"L Zhang","year":"2014","unstructured":"Zhang L, Zhu D, Nathanson GM, Hamers RJ (2014) Selective photoelectrochemical reduction of aqueous CO 2 to CO by solvated electrons. Angew Chem Int Ed 53:9746\u20139750. https:\/\/doi.org\/10.1002\/anie.201404328","journal-title":"Angew Chem Int Ed"},{"key":"6019_CR40","doi-asserted-by":"publisher","first-page":"8074","DOI":"10.1021\/acs.jpcb.9b04895","volume":"123","author":"S Dasgupta","year":"2019","unstructured":"Dasgupta S, Rana B, Herbert JM (2019) Ab initio investigation of the resonance raman spectrum of the hydrated electron. J Phys Chem B 123:8074\u20138085. https:\/\/doi.org\/10.1021\/acs.jpcb.9b04895","journal-title":"J Phys Chem B"},{"key":"6019_CR41","doi-asserted-by":"publisher","first-page":"e2216480120","DOI":"10.1073\/pnas.2216480120","volume":"120","author":"F Novelli","year":"2023","unstructured":"Novelli F, Chen K, Buchmann A et al (2023) The birth and evolution of solvated electrons in the water. Proc Natl Acad Sci USA 120:e2216480120. https:\/\/doi.org\/10.1073\/pnas.2216480120","journal-title":"Proc Natl Acad Sci USA"},{"key":"6019_CR42","doi-asserted-by":"publisher","DOI":"10.1002\/9780470511510","volume-title":"Transition metals in supramolecular chemistry","author":"JP Sauvage","year":"1999","unstructured":"Sauvage JP (1999) Transition metals in supramolecular chemistry. J. Wiley, Chichester\u202f; New York"},{"key":"6019_CR43","doi-asserted-by":"publisher","first-page":"11867","DOI":"10.1021\/ic401416h","volume":"52","author":"M Grau","year":"2013","unstructured":"Grau M, England J, Martin T, de Rosales R et al (2013) Coordination equilibria between seven- and five-coordinate iron(II) complexes. Inorg Chem 52:11867\u201311874. https:\/\/doi.org\/10.1021\/ic401416h","journal-title":"Inorg Chem"},{"key":"6019_CR44","doi-asserted-by":"publisher","first-page":"260","DOI":"10.1063\/1.450179","volume":"84","author":"W Bauschlicher Jr Charles","year":"1986","unstructured":"Bauschlicher Jr Charles W (1986) Transition metal\u2013ligand bonding. II The Journal of Chemical Physics 84:260\u2013267. https:\/\/doi.org\/10.1063\/1.450179","journal-title":"II The Journal of Chemical Physics"},{"key":"6019_CR45","doi-asserted-by":"publisher","first-page":"314","DOI":"10.1063\/1.457519","volume":"91","author":"LA Barnes","year":"1989","unstructured":"Barnes LA, Bauschlicher Jr Charles W (1989) Theoretical studies of the transition metal\u2013carbonyl systems MCO and M(CO)\u2082, M=Ti, Sc, and V. J Chem Phys 91:314\u2013330. https:\/\/doi.org\/10.1063\/1.457519","journal-title":"J Chem Phys"},{"key":"6019_CR46","doi-asserted-by":"publisher","first-page":"5","DOI":"10.1016\/S0010-8545(01)00404-0","volume":"225","author":"D Zagorevskii","year":"2002","unstructured":"Zagorevskii D (2002) The generation and characterization of elusive metal complexes in the gas phase: neutralization-reionization mass spectrometry and related experiments. Coord Chem Rev 225:5\u201334. https:\/\/doi.org\/10.1016\/S0010-8545(01)00404-0","journal-title":"Coord Chem Rev"},{"key":"6019_CR47","doi-asserted-by":"publisher","first-page":"243","DOI":"10.1016\/S0009-2614(99)00204-3","volume":"303","author":"J Wu","year":"1999","unstructured":"Wu J, Wesdemiotis C (1999) Cu(NH\u2083)1\u20132 complexes: formation and characterization in the gas phase by neutralization-reionization mass spectrometry. Chem Phys Lett 303:243\u2013247. https:\/\/doi.org\/10.1016\/S0009-2614(99)00204-3","journal-title":"Chem Phys Lett"},{"key":"6019_CR48","doi-asserted-by":"publisher","first-page":"4885","DOI":"10.1021\/om8003459","volume":"27","author":"X Wang","year":"2008","unstructured":"Wang X, Andrews L (2008) Infrared spectra, structure, and bonding of the group 6 and ammonia M:NH\u2083, H\u2082N\u2013MH, and N\\equivMH\u2083 reaction products in solid argon. Organometallics 27:4885\u20134891. https:\/\/doi.org\/10.1021\/om8003459","journal-title":"Organometallics"},{"key":"6019_CR49","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1016\/0009-2614(89)85078-X","volume":"162","author":"J Szczepanski","year":"1989","unstructured":"Szczepanski J, Szczesniak M, Vala M (1989) Infrared matrix isolation study of ammonia complexes with the neutral transition metals Cu and Fe. Chem Phys Lett 162:123\u2013126. https:\/\/doi.org\/10.1016\/0009-2614(89)85078-X","journal-title":"Chem Phys Lett"},{"key":"6019_CR50","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1016\/S0301-0104(97)00339-X","volume":"228","author":"L Manceron","year":"1998","unstructured":"Manceron L, Alikhani ME, Joly HA (1998) Infrared matrix isolation and DFT study of NiN\u2082. Chem Phys 228:73\u201380. https:\/\/doi.org\/10.1016\/S0301-0104(97)00339-X","journal-title":"Chem Phys"},{"key":"6019_CR51","doi-asserted-by":"publisher","first-page":"1860","DOI":"10.1063\/1.469710","volume":"103","author":"I P\u00e1pai","year":"1995","unstructured":"P\u00e1pai I (1995) Theoretical study of the Cu(H\\nu_2O) and Cu(NH\u2083) complexes and their photolysis products. J Chem Phys 103:1860\u20131870. https:\/\/doi.org\/10.1063\/1.469710","journal-title":"J Chem Phys"},{"key":"6019_CR52","doi-asserted-by":"publisher","first-page":"215","DOI":"10.1016\/S0301-0104(99)00110-X","volume":"244","author":"L Manceron","year":"1999","unstructured":"Manceron L, Alikhani ME (1999) Infrared spectrum and structure of Ni(CO)\u2082: a matrix isolation and DFT study. Chem Phys 244:215\u2013226. https:\/\/doi.org\/10.1016\/S0301-0104(99)00110-X","journal-title":"Chem Phys"},{"key":"6019_CR53","doi-asserted-by":"publisher","first-page":"1599","DOI":"10.1021\/ic00307a035","volume":"28","author":"DW Ball","year":"1989","unstructured":"Ball DW, Hauge RH, Margrave JL (1989) Infrared spectroscopic studies of the reactions of copper and ammonia in cryogenic argon matrices. Inorg Chem 28:1599\u20131601. https:\/\/doi.org\/10.1021\/ic00307a035","journal-title":"Inorg Chem"},{"key":"6019_CR54","doi-asserted-by":"publisher","first-page":"237","DOI":"10.1007\/978-1-4612-5180-4_14","volume-title":"Modern high temperature science: a collection of research papers from scientists, post-doctoral associates, and colleagues of Professor Leo Brewer in celebration of his 65th birthday","author":"JW Kauffman","year":"1984","unstructured":"Kauffman JW, Hauge RH, Margrave JL (1984) Reactions of iron atoms and iron dimers with methane, ammonia, and hydrogen fluoride in low temperature matrices. Modern high temperature science: a collection of research papers from scientists, post-doctoral associates, and colleagues of Professor Leo Brewer in celebration of his 65th birthday. Humana Press, Totowa, NJ, pp 237\u2013249"},{"key":"6019_CR55","doi-asserted-by":"publisher","first-page":"561","DOI":"10.1021\/jp406479n","volume":"118","author":"A Marzouk","year":"2014","unstructured":"Marzouk A, Bolvin H, Reinhardt P et al (2014) A combined experimental and theoretical study of the Ti\u2082 + N\u2082O reaction. J Phys Chem A 118:561\u2013572. https:\/\/doi.org\/10.1021\/jp406479n","journal-title":"J Phys Chem A"},{"key":"6019_CR56","doi-asserted-by":"publisher","first-page":"8941","DOI":"10.1002\/chem.201706097","volume":"24","author":"O H\u00fcbner","year":"2018","unstructured":"H\u00fcbner O, Himmel H-J (2018) Metal cluster models for heterogeneous catalysis: a matrix-isolation perspective. Chem A Eur J 24:8941\u20138961. https:\/\/doi.org\/10.1002\/chem.201706097","journal-title":"Chem A Eur J"},{"key":"6019_CR57","doi-asserted-by":"publisher","first-page":"2000","DOI":"10.1039\/B517526G","volume":"8","author":"H-J Himmel","year":"2006","unstructured":"Himmel H-J, H\u00fcbner O, Bischoff FA et al (2006) Reactivity of titanium dimer and molecular nitrogen in rare gas matrices. Vibrational and electronic spectra and structure of Ti\u2082N\u2082. Phys Chem Chem Phys 8:2000\u20132011","journal-title":"Phys Chem Chem Phys"},{"key":"6019_CR58","doi-asserted-by":"publisher","first-page":"214316","DOI":"10.1063\/1.1925279","volume":"122","author":"S Li","year":"2005","unstructured":"Li S, Sohnlein BR, Yang D-S et al (2005) Pulsed-field ionization electron spectroscopy and conformation of copper-diammonia. J Chem Phys 122:214316. https:\/\/doi.org\/10.1063\/1.1925279","journal-title":"J Chem Phys"},{"key":"6019_CR59","doi-asserted-by":"publisher","first-page":"11456","DOI":"10.1021\/jp021130s","volume":"106","author":"M Chen","year":"2002","unstructured":"Chen M, Lu H, Dong J et al (2002) Ammonia activation by early transition metal atoms (Sc, Ti, and V). matrix isolation infrared spectroscopic and density functional theory studies. J Phys Chem A 106:11456\u201311464. https:\/\/doi.org\/10.1021\/jp021130s","journal-title":"J Phys Chem A"},{"key":"6019_CR60","doi-asserted-by":"publisher","first-page":"9650","DOI":"10.1021\/jp971870e","volume":"101","author":"YK Lee","year":"1997","unstructured":"Lee YK, Manceron L, P\u00e1pai I (1997) An IR matrix isolation and DFT theoretical study of the first steps of the Ti(0) ethylene reaction: vinyl titanium hydride and titanacyclopropene. J Phys Chem A 101:9650\u20139659. https:\/\/doi.org\/10.1021\/jp971870e","journal-title":"J Phys Chem A"},{"key":"6019_CR61","doi-asserted-by":"publisher","first-page":"11011","DOI":"10.1021\/ja002737u","volume":"122","author":"L Andrews","year":"2000","unstructured":"Andrews L, Manceron L, Alikhani ME, Wang X (2000) Observed and calculated infrared spectrum of Pd(H\u2082) in solid argon: a ligand-free side-bonded molecular hydrogen complex. J Am Chem Soc 122:11011\u201311012. https:\/\/doi.org\/10.1021\/ja002737u","journal-title":"J Am Chem Soc"},{"key":"6019_CR62","doi-asserted-by":"publisher","first-page":"11388","DOI":"10.1021\/jp012422g","volume":"105","author":"B Tremblay","year":"2001","unstructured":"Tremblay B, Alikhani ME, Manceron L (2001) The Co + CO reaction: infrared matrix isolation study and density functional calculations. J Phys Chem A 105:11388\u201311394. https:\/\/doi.org\/10.1021\/jp012422g","journal-title":"J Phys Chem A"},{"key":"6019_CR63","doi-asserted-by":"publisher","first-page":"4834","DOI":"10.1021\/ic0502574","volume":"44","author":"L Andrews","year":"2005","unstructured":"Andrews L, Cho H-G, Wang X (2005) Reactions of methane with titanium atoms: CH\u2083TiH, CH\u2082=TiH\u2082, agostic bonding, and (CH\u2083)\u2082TiH\u2082. Inorg Chem 44:4834\u20134842. https:\/\/doi.org\/10.1021\/ic0502574","journal-title":"Inorg Chem"},{"key":"6019_CR64","doi-asserted-by":"publisher","first-page":"2350","DOI":"10.1021\/om040016o","volume":"23","author":"A Bihlmeier","year":"2004","unstructured":"Bihlmeier A, Greene TM, Himmel H-J (2004) Toward a more detailed understanding of oxidative-addition mechanisms: combined experimental and quantum-chemical study of the insertion of titanium atoms into C \u2013 H, Si \u2013 H, and Sn \u2013 H bonds. Organometallics 23:2350\u20132361. https:\/\/doi.org\/10.1021\/om040016o","journal-title":"Organometallics"},{"key":"6019_CR65","doi-asserted-by":"publisher","first-page":"5012","DOI":"10.1002\/anie.200501505","volume":"44","author":"T Braun","year":"2005","unstructured":"Braun T (2005) Oxidative addition of NH\u2083 to a transition-metal complex: a key step for the metal-mediated derivatization of ammonia? Angew Chem Int Ed 44:5012\u20135014. https:\/\/doi.org\/10.1002\/anie.200501505","journal-title":"Angew Chem Int Ed"},{"key":"6019_CR66","doi-asserted-by":"publisher","first-page":"4465","DOI":"10.1021\/jp970379k","volume":"101","author":"I P\u00e1pai","year":"1997","unstructured":"P\u00e1pai I, Mascetti J, Fournier R (1997) Theoretical study of the interaction of the Ti atom with CO2: cleavage of the C \u2013 O bond. J Phys Chem A 101:4465\u20134471. https:\/\/doi.org\/10.1021\/jp970379k","journal-title":"J Phys Chem A"},{"key":"6019_CR67","doi-asserted-by":"publisher","first-page":"32","DOI":"10.1016\/j.jms.2014.12.015","volume":"310","author":"ME Alikhani","year":"2015","unstructured":"Alikhani ME, Manceron L (2015) The copper carbonyl complexes revisited: why are the infrared spectra and structures of copper mono and dicarbonyl so different? J Mol Spectrosc 310:32\u201338. https:\/\/doi.org\/10.1016\/j.jms.2014.12.015","journal-title":"J Mol Spectrosc"},{"key":"6019_CR68","doi-asserted-by":"publisher","first-page":"267","DOI":"10.1016\/S0301-0104(00)00058-6","volume":"254","author":"L Krim","year":"2000","unstructured":"Krim L, Prot C, Alikhani EM, Manceron L (2000) Reactions of ground state Ti atoms with NO: insertion versus complexation. An IR matrix isolation study. Chem Phys 254:267\u2013274. https:\/\/doi.org\/10.1016\/S0301-0104(00)00058-6","journal-title":"Chem Phys"},{"key":"6019_CR69","doi-asserted-by":"publisher","first-page":"3547","DOI":"10.1021\/j100262a024","volume":"89","author":"JW Kauffman","year":"1985","unstructured":"Kauffman JW, Hauge RH, Margrave JL (1985) Reactions of atomic scandium, titanium, and vanadium with molecular water at 15 K. J Phys Chem 89:3547\u20133552. https:\/\/doi.org\/10.1021\/j100262a024","journal-title":"J Phys Chem"},{"key":"6019_CR70","doi-asserted-by":"publisher","first-page":"6539","DOI":"10.1063\/1.1603734","volume":"119","author":"J Miyawaki","year":"2003","unstructured":"Miyawaki J, Sugawara K (2003) ZEKE photoelectron spectroscopy of the silver- and copper-ammonia complexes. J Chem Phys 119:6539\u20136545. https:\/\/doi.org\/10.1063\/1.1603734","journal-title":"J Chem Phys"},{"key":"6019_CR71","doi-asserted-by":"publisher","first-page":"5406","DOI":"10.1063\/1.1598956","volume":"119","author":"S Li","year":"2003","unstructured":"Li S, Sohnlein BR, Rothschopf GK et al (2003) Pulsed-field ionization zero electron kinetic energy spectroscopy and theoretical calculations of copper complexes: Cu \u2013 X(CH\u2083)\u2083 (X=N, P, As). J Chem Phys 119:5406\u20135413. https:\/\/doi.org\/10.1063\/1.1598956","journal-title":"J Chem Phys"},{"key":"6019_CR72","doi-asserted-by":"publisher","first-page":"9017","DOI":"10.1021\/jp020971w","volume":"106","author":"M Zhou","year":"2002","unstructured":"Zhou M, Chen M, Zhang L, Lu H (2002) Reactions of zirconium and hafnium atoms with ammonia. matrix infrared spectra and density functional calculations of the MNH\u2083 and H\u2082MNH (M = Zr and Hf) molecules. J Phys Chem A 106:9017\u20139023. https:\/\/doi.org\/10.1021\/jp020971w","journal-title":"J Phys Chem A"},{"key":"6019_CR73","doi-asserted-by":"publisher","first-page":"7247","DOI":"10.1063\/1.1605936","volume":"119","author":"A Antu\u0161ek","year":"2003","unstructured":"Antu\u0161ek A, Urban M, Sadlej AJ (2003) Lone pair interactions with coinage metal atoms: weak van der Waals complexes of the coinage metal atoms with water and ammonia. J Chem Phys 119:7247\u20137262. https:\/\/doi.org\/10.1063\/1.1605936","journal-title":"J Chem Phys"},{"key":"6019_CR74","doi-asserted-by":"publisher","first-page":"10487","DOI":"10.1002\/chem.201905552","volume":"26","author":"G Deng","year":"2020","unstructured":"Deng G, Lei S, Pan S et al (2020) Filling a gap: the coordinatively saturated group 4 carbonyl complexes TM(CO)\u2088 (TM=Zr, Hf) and Ti(CO)\u2087. Chem A Eur J 26:10487\u201310500. https:\/\/doi.org\/10.1002\/chem.201905552","journal-title":"Chem A Eur J"},{"key":"6019_CR75","doi-asserted-by":"publisher","first-page":"2966","DOI":"10.1021\/ja01496a073","volume":"82","author":"R Ercoli","year":"1960","unstructured":"Ercoli R, Calderazzo F, Alberola A (1960) Synthesis of vanadium hexacarbonyl. J Am Chem Soc 82:2966\u20132967","journal-title":"J Am Chem Soc"},{"key":"6019_CR76","doi-asserted-by":"publisher","first-page":"7756","DOI":"10.1021\/ja8003655","volume":"130","author":"Q Luo","year":"2008","unstructured":"Luo Q, Li Q-S, Yu ZH et al (2008) Bonding of seven carbonyl groups to a single metal atom: theoretical study of M(CO)_n (M= Ti, Zr, Hf; n= 7, 6, 5, 4). J Am Chem Soc 130:7756\u20137765","journal-title":"J Am Chem Soc"},{"key":"6019_CR77","doi-asserted-by":"publisher","first-page":"822","DOI":"10.1021\/ic50170a020","volume":"16","author":"R Busby","year":"1977","unstructured":"Busby R, Klotzb\u00fccher W, Ozin G (1977) Titanium hexacarbonyl, Ti(CO)\u2086, and titanium hexadinitrogen, Ti(N\u2082)\u2086. 1. Synthesis using titanium atoms and characterization by matrix infrared and ultraviolet-visible spectroscopy. Inorg Chem 16:822\u2013828","journal-title":"Inorg Chem"},{"key":"6019_CR78","doi-asserted-by":"publisher","first-page":"5259","DOI":"10.1021\/jp990549o","volume":"103","author":"M Zhou","year":"1999","unstructured":"Zhou M, Andrews L (1999) Infrared spectra and density functional calculations of small vanadium and titanium carbonyl molecules and anions in solid neon. J Phys Chem A 103:5259\u20135268","journal-title":"J Phys Chem A"},{"key":"6019_CR79","doi-asserted-by":"publisher","first-page":"1531","DOI":"10.1021\/ja9935613","volume":"122","author":"M Zhou","year":"2000","unstructured":"Zhou M, Andrews L (2000) Reactions of zirconium and hafnium atoms with CO: infrared spectra and density functional calculations of M(CO)_x, OMCCO, and M(CO)_2^- (M= Zr, Hf; x= 1\u20134). J Am Chem Soc 122:1531\u20131539","journal-title":"J Am Chem Soc"},{"key":"6019_CR80","doi-asserted-by":"publisher","first-page":"1973","DOI":"10.1021\/acs.jpca.9b10909","volume":"124","author":"M Ibrahim","year":"2020","unstructured":"Ibrahim M, Soulard P, Alikhani ME, Tremblay B (2020) Infrared spectroscopy and density functional theory investigations of the reactivity of titanium atoms with carbon monoxide and water isolated in solid argon: sequential evolution from triplet to singlet state. J Phys Chem A 124:1973\u20131980. https:\/\/doi.org\/10.1021\/acs.jpca.9b10909","journal-title":"J Phys Chem A"},{"key":"6019_CR81","doi-asserted-by":"publisher","first-page":"3878","DOI":"10.1021\/acs.jpclett.3c00637","volume":"14","author":"H Zheng","year":"2023","unstructured":"Zheng H, Jiang S, Yan W et al (2023) Size-specific infrared spectroscopic study of the reactions between water molecules and neutral vanadium dimer: evidence for water splitting. J Phys Chem Lett 14:3878\u20133883. https:\/\/doi.org\/10.1021\/acs.jpclett.3c00637","journal-title":"J Phys Chem Lett"},{"key":"6019_CR82","first-page":"C71","volume":"18","author":"M Dewar","year":"1951","unstructured":"Dewar M (1951) A review of the-complex theory. Bull Soc Chim Fr 18:C71\u2013C79","journal-title":"Bull Soc Chim Fr"},{"key":"6019_CR83","doi-asserted-by":"publisher","unstructured":"Chatt J, Duncanson LA (1953) 586. Olefin co-ordination compounds. Part III. Infra-red spectra and structure: attempted preparation of acetylene complexes. J Chem Soc 2939\u20132947. https:\/\/doi.org\/10.1039\/JR9530002939","DOI":"10.1039\/JR9530002939"},{"key":"6019_CR84","volume-title":"Modern coordination chemistry: the legacy of Joseph Chatt","author":"J Leigh","year":"2002","unstructured":"Leigh J (2002) Modern coordination chemistry: the legacy of Joseph Chatt. The Royal Society of Chemistry"},{"key":"6019_CR85","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/S0022-328X(01)01155-X","volume":"635","author":"DMP Mingos","year":"2001","unstructured":"Mingos DMP (2001) A historical perspective on Dewar\u2019s landmark contribution to organometallic chemistry. J Organomet Chem 635:1\u20138. https:\/\/doi.org\/10.1016\/S0022-328X(01)01155-X","journal-title":"J Organomet Chem"},{"key":"6019_CR86","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1016\/S0022-328X(01)01154-8","volume":"635","author":"G Frenking","year":"2001","unstructured":"Frenking G (2001) Understanding the nature of the bonding in transition metal complexes: from Dewar\u2019s molecular orbital model to an energy partitioning analysis of the metal-ligand bond. J Organomet Chem 635:9\u201323. https:\/\/doi.org\/10.1016\/S0022-328X(01)01154-8","journal-title":"J Organomet Chem"},{"key":"6019_CR87","doi-asserted-by":"publisher","first-page":"1931","DOI":"10.1021\/cr990102b","volume":"101","author":"M Zhou","year":"2001","unstructured":"Zhou M, Andrews L, Bauschlicher CW (2001) Spectroscopic and theoretical investigations of vibrational frequencies in binary unsaturated transition-metal carbonyl cations, neutrals, and anions. Chem Rev 101:1931\u20131962. https:\/\/doi.org\/10.1021\/cr990102b","journal-title":"Chem Rev"},{"key":"6019_CR88","doi-asserted-by":"publisher","first-page":"4506","DOI":"10.1021\/jp027203p","volume":"107","author":"J Pilme","year":"2003","unstructured":"Pilme J, Silvi B, Alikhani ME (2003) Structure and stability of M \u2013 CO, M = first-transition-row metal: an application of density functional theory and topological approaches. J Phys Chem A 107:4506\u20134514. https:\/\/doi.org\/10.1021\/jp027203p","journal-title":"J Phys Chem A"},{"key":"6019_CR89","doi-asserted-by":"publisher","first-page":"10028","DOI":"10.1021\/jp053170c","volume":"109","author":"J Pilme","year":"2005","unstructured":"Pilme J, Silvi B, Alikhani ME (2005) Comparative study of the bonding in the first series of transition metal 1:1 complexes M \u2013 L (M = Sc, \u2026, Cu; L = CO, N\u2082, C\u2082H\u2082, CN-, NH3, H2O, and F-). J Phys Chem A 109:10028\u201310037. https:\/\/doi.org\/10.1021\/jp053170c","journal-title":"J Phys Chem A"},{"key":"6019_CR90","doi-asserted-by":"publisher","first-page":"1647","DOI":"10.1002\/jcc.20087","volume":"25","author":"MDC Michelini","year":"2004","unstructured":"Michelini MDC, Russo N, Alikhani ME, Silvi B (2004) Energetic and topological analysis of the reaction of Mo and Mo\u2082 with NH\u2083, C\u2082H\u2082, and C\u2082H\u2084 molecules. J Comput Chem 25:1647\u20131655. https:\/\/doi.org\/10.1002\/jcc.20087","journal-title":"J Comput Chem"},{"key":"6019_CR91","doi-asserted-by":"publisher","first-page":"241","DOI":"10.1016\/j.chemphys.2007.06.026","volume":"343","author":"N Berka\u00efne","year":"2008","unstructured":"Berka\u00efne N, Reinhardt P, Alikhani ME (2008) Metal (Ti, Zr, Hf) insertion in the C \u2013 H bond of methane: manifestation of an agostic interaction. Chem Phys 343:241\u2013249. https:\/\/doi.org\/10.1016\/j.chemphys.2007.06.026","journal-title":"Chem Phys"},{"key":"6019_CR92","doi-asserted-by":"publisher","first-page":"448","DOI":"10.1039\/B513038G","volume":"8","author":"F Allouti","year":"2006","unstructured":"Allouti F, Manceron L, Alikhani ME (2006) The Ni + O2 reaction: a combined IR matrix isolation and theoretical study of the formation and structure of NiO2. Phys Chem Chem Phys 8:448\u2013455. https:\/\/doi.org\/10.1039\/B513038G","journal-title":"Phys Chem Chem Phys"},{"key":"6019_CR93","doi-asserted-by":"publisher","first-page":"1284","DOI":"10.1002\/jcc.20269","volume":"26","author":"MDC Michelini","year":"2005","unstructured":"Michelini MDC, Russo N, Alikhani ME, Silvi B (2005) Energetic and topological analyses of the oxidation reaction between Mo_n (n = 1, 2) and N\u2082O. J Comput Chem 26:1284\u20131293. https:\/\/doi.org\/10.1002\/jcc.20269","journal-title":"J Comput Chem"},{"key":"6019_CR94","doi-asserted-by":"publisher","first-page":"97","DOI":"10.1021\/jp047327x","volume":"109","author":"D Danset","year":"2005","unstructured":"Danset D, Alikhani ME, Manceron L (2005) Reactivity of atomic cobalt with molecular oxygen: a combined IR matrix isolation and theoretical study of the formation and structure of CoO\u2082. J Phys Chem A 109:97\u2013104. https:\/\/doi.org\/10.1021\/jp047327x","journal-title":"J Phys Chem A"},{"key":"6019_CR95","doi-asserted-by":"publisher","first-page":"5352","DOI":"10.1021\/jp027519x","volume":"107","author":"ME Alikhani","year":"2003","unstructured":"Alikhani ME, Minot C (2003) A DFT study of the mechanism of the spontaneous activation of H\u2082 by Ni, Pd, Pt, and Pd\u2082. J Phys Chem A 107:5352\u20135355. https:\/\/doi.org\/10.1021\/jp027519x","journal-title":"J Phys Chem A"},{"key":"6019_CR96","unstructured":"Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA, Jr., Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Keith T, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox\u00a0DJ\u00a0(2013)\u00a0Gaussian 09, Revision D.01.\u00a0Gaussian, Inc., Wallingford CT"},{"key":"6019_CR97","doi-asserted-by":"publisher","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"AD Becke","year":"1993","unstructured":"Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98:5648\u20135652. https:\/\/doi.org\/10.1063\/1.464913","journal-title":"J Chem Phys"},{"key":"6019_CR98","doi-asserted-by":"publisher","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"C Lee","year":"1988","unstructured":"Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785\u2013789. https:\/\/doi.org\/10.1103\/PhysRevB.37.785","journal-title":"Phys Rev B"},{"key":"6019_CR99","doi-asserted-by":"publisher","first-page":"1200","DOI":"10.1139\/p80-159","volume":"58","author":"SH Vosko","year":"1980","unstructured":"Vosko SH, Wilk L, Nusair M (1980) Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can J Phys 58:1200\u20131211. https:\/\/doi.org\/10.1139\/p80-159","journal-title":"Can J Phys"},{"key":"6019_CR100","doi-asserted-by":"publisher","first-page":"11623","DOI":"10.1021\/j100096a001","volume":"98","author":"PJ Stephens","year":"1994","unstructured":"Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J Phys Chem 98:11623\u201311627. https:\/\/doi.org\/10.1021\/j100096a001","journal-title":"J Phys Chem"},{"key":"6019_CR101","doi-asserted-by":"publisher","first-page":"51","DOI":"10.1016\/j.cplett.2004.06.011","volume":"393","author":"T Yanai","year":"2004","unstructured":"Yanai T, Tew DP, Handy NC (2004) A new hybrid exchange\u2013correlation functional using the Coulomb-attenuating method (CAM-B3LYP). Chem Phys Lett 393:51\u201357. https:\/\/doi.org\/10.1016\/j.cplett.2004.06.011","journal-title":"Chem Phys Lett"},{"key":"6019_CR102","doi-asserted-by":"publisher","first-page":"1456","DOI":"10.1002\/jcc.21759","volume":"32","author":"S Grimme","year":"2011","unstructured":"Grimme S, Ehrlich S, Goerigk L (2011) Effect of the damping function in dispersion corrected density functional theory. J Comput Chem 32:1456\u20131465","journal-title":"J Comput Chem"},{"key":"6019_CR103","doi-asserted-by":"publisher","first-page":"5639","DOI":"10.1063\/1.438980","volume":"72","author":"AD McLean","year":"1980","unstructured":"McLean AD, Chandler GS (1980) Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z =11\u201318. J Chem Phys 72:5639\u20135648. https:\/\/doi.org\/10.1063\/1.438980","journal-title":"J Chem Phys"},{"key":"6019_CR104","doi-asserted-by":"publisher","first-page":"650","DOI":"10.1063\/1.438955","volume":"72","author":"R Krishnan","year":"1980","unstructured":"Krishnan R, Binkley JS, Seeger R, Pople JA (1980) Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions. J Chem Phys 72:650\u2013654. https:\/\/doi.org\/10.1063\/1.438955","journal-title":"J Chem Phys"},{"key":"6019_CR105","unstructured":"Glendening ED, Badenhoop JK, Reed AE, Carpenter JE, Bohmann JA, Morales CM, Landis CR, Weinhold F (2013) NBO 6.0. Theoretical Chemistry Institute, University of Wisconsin, Madison"},{"key":"6019_CR106","doi-asserted-by":"publisher","first-page":"144104","DOI":"10.1063\/1.4897264","volume":"141","author":"BG Janesko","year":"2014","unstructured":"Janesko BG, Scalmani G, Frisch MJ (2014) How far do electrons delocalize? J Chem Phys 141:144104. https:\/\/doi.org\/10.1063\/1.4897264","journal-title":"J Chem Phys"},{"key":"6019_CR107","doi-asserted-by":"publisher","first-page":"18305","DOI":"10.1039\/C5CP01967B","volume":"17","author":"BG Janesko","year":"2015","unstructured":"Janesko BG, Scalmani G, Frisch MJ (2015) Quantifying solvated electrons\u2019 delocalization. Phys Chem Chem Phys 17:18305\u201318317. https:\/\/doi.org\/10.1039\/C5CP01967B","journal-title":"Phys Chem Chem Phys"},{"key":"6019_CR108","doi-asserted-by":"publisher","first-page":"1993","DOI":"10.1002\/jcc.24421","volume":"37","author":"BG Janesko","year":"2016","unstructured":"Janesko BG (2016) Topological analysis of the electron delocalization range. J Comput Chem 37:1993\u20132005. https:\/\/doi.org\/10.1002\/jcc.24421","journal-title":"J Comput Chem"},{"key":"6019_CR109","doi-asserted-by":"publisher","first-page":"683","DOI":"10.1038\/371683a0","volume":"371","author":"B Silvi","year":"1994","unstructured":"Silvi B, Savin A (1994) Classification of chemical bonds based on topological analysis of electron localization functions. Nature 371:683\u2013686. https:\/\/doi.org\/10.1038\/371683a0","journal-title":"Nature"},{"key":"6019_CR110","doi-asserted-by":"publisher","first-page":"855","DOI":"10.1007\/s00706-005-0297-8","volume":"136","author":"B Silvi","year":"2005","unstructured":"Silvi B, Fourr\u00e9 I, Alikhani M (2005) The topological analysis of the electron localization function. a key for a position space representation of chemical bonds. Monatsh Chem 136:855\u2013879. https:\/\/doi.org\/10.1007\/s00706-005-0297-8","journal-title":"Monatsh Chem"},{"key":"6019_CR111","doi-asserted-by":"publisher","first-page":"127","DOI":"10.1016\/j.theochem.2005.02.034","volume":"727","author":"A Savin","year":"2005","unstructured":"Savin A (2005) The electron localization function (ELF) and its relatives: interpretations and difficulties. J Mol Struct (Thoechem) 727:127\u2013131. https:\/\/doi.org\/10.1016\/j.theochem.2005.02.034","journal-title":"J Mol Struct (Thoechem)"},{"key":"6019_CR112","doi-asserted-by":"publisher","first-page":"597","DOI":"10.1016\/S0097-8485(99)00039-X","volume":"23","author":"S Noury","year":"1999","unstructured":"Noury S, Krokidis X, Fuster F, Silvi B (1999) Computational tools for the electron localization function topological analysis. Comput Chem 23:597\u2013604. https:\/\/doi.org\/10.1016\/S0097-8485(99)00039-X","journal-title":"Comput Chem"},{"key":"6019_CR113","doi-asserted-by":"publisher","first-page":"580","DOI":"10.1002\/jcc.22885","volume":"33","author":"T Lu","year":"2012","unstructured":"Lu T, Chen F (2012) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 33:580\u2013592. https:\/\/doi.org\/10.1002\/jcc.22885","journal-title":"J Comput Chem"},{"key":"6019_CR114","doi-asserted-by":"publisher","first-page":"7149","DOI":"10.1039\/D3CP06096A","volume":"26","author":"ME Alikhani","year":"2024","unstructured":"Alikhani ME, Janesko BG (2024) A two-electron reducing reaction of CO 2 to an oxalate anion: a theoretical study of delocalized (presolvated) electrons in Al(CH3)n (NH3)m, n = 0\u20132 and m = 1\u20136, clusters. Phys Chem Chem Phys 26:7149\u20137156. https:\/\/doi.org\/10.1039\/D3CP06096A","journal-title":"Phys Chem Chem Phys"},{"key":"6019_CR115","unstructured":"Dennington R, Keith T, Millam JM (2009) GaussView, Version 5.0: Semichem Inc., Shawnee Mission KS"},{"key":"6019_CR116","doi-asserted-by":"publisher","first-page":"717","DOI":"10.1016\/B978-012387582-2\/50038-1","volume-title":"Visualization handbook","author":"J Ahrens","year":"2005","unstructured":"Ahrens J, Geveci B, Law C (2005) 36 - ParaView: an end-user tool for large-data visualization. In: Hansen CD, Johnson CR (eds) Visualization handbook. Butterworth-Heinemann, Burlington, pp 717\u2013731"},{"key":"6019_CR117","doi-asserted-by":"publisher","first-page":"8115","DOI":"10.1021\/jp9715336","volume":"101","author":"VK Doan","year":"1997","unstructured":"Doan VK, Kasai PH (1997) Cu(NH\u2083)1\u20133 complexes: a matrix isolation ESR study. J Phys Chem A 101:8115\u20138118","journal-title":"J Phys Chem A"},{"key":"6019_CR118","doi-asserted-by":"publisher","first-page":"4793","DOI":"10.1039\/B705267G","volume":"9","author":"K Inoue","year":"2007","unstructured":"Inoue K, Ohashi K, Iino T et al (2007) Coordination and solvation of copper ion: infrared photodissociation spectroscopy of Cu+(NH\u2083)_n (n = 3\u20138). Phys Chem Chem Phys 9:4793\u20134802. https:\/\/doi.org\/10.1039\/B705267G","journal-title":"Phys Chem Chem Phys"},{"key":"6019_CR119","doi-asserted-by":"publisher","first-page":"4795","DOI":"10.1021\/jp056868z","volume":"110","author":"M Pavelka","year":"2006","unstructured":"Pavelka M, \u0160im\u00e1nek M, \u0160poner J et al (2006) Copper cation interactions with biologically essential types of ligands: a computational DFT study. J Phys Chem A 110:4795\u20134809. https:\/\/doi.org\/10.1021\/jp056868z","journal-title":"J Phys Chem A"},{"key":"6019_CR120","doi-asserted-by":"publisher","first-page":"215","DOI":"10.1016\/S0169-4332(00)00600-0","volume":"168","author":"M Satta","year":"2000","unstructured":"Satta M, Palma TMD, Paladini A, Guidoni AG (2000) Precursor of copper nitride films: laser photoionization of Cu(NH\u2083)_n clusters in a supersonic beam. Appl Surf Sci 168:215\u2013218. https:\/\/doi.org\/10.1016\/S0169-4332(00)00600-0","journal-title":"Appl Surf Sci"},{"key":"6019_CR121","doi-asserted-by":"publisher","first-page":"11647","DOI":"10.1039\/C003974H","volume":"12","author":"T Imamura","year":"2010","unstructured":"Imamura T, Ohashi K, Sasaki J et al (2010) Infrared photodissociation spectroscopy of Co+(NH3)n and Ni+(NH3)n: preference for tetrahedral or square-planar coordination. Phys Chem Chem Phys 12:11647\u201311656. https:\/\/doi.org\/10.1039\/C003974H","journal-title":"Phys Chem Chem Phys"},{"key":"6019_CR122","doi-asserted-by":"publisher","first-page":"16467","DOI":"10.1039\/D0CP02564J","volume":"22","author":"L Kronik","year":"2020","unstructured":"Kronik L, K\u00fcmmel S (2020) Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional. Phys Chem Chem Phys 22:16467\u201316481. https:\/\/doi.org\/10.1039\/D0CP02564J","journal-title":"Phys Chem Chem Phys"},{"key":"6019_CR123","doi-asserted-by":"publisher","first-page":"194105","DOI":"10.1063\/5.0070429","volume":"155","author":"VU Nazarov","year":"2021","unstructured":"Nazarov VU (2021) Breakdown of the ionization potential theorem of density functional theory in mesoscopic systems. J Chem Phys 155:194105. https:\/\/doi.org\/10.1063\/5.0070429","journal-title":"J Chem Phys"},{"key":"6019_CR124","doi-asserted-by":"publisher","first-page":"244302","DOI":"10.1063\/1.4772018","volume":"137","author":"T Sommerfeld","year":"2012","unstructured":"Sommerfeld T, Dreux KM (2012) Characterizing the excess electron of Li(NH3)4. J Chem Phys 137:244302. https:\/\/doi.org\/10.1063\/1.4772018","journal-title":"J Chem Phys"},{"key":"6019_CR125","doi-asserted-by":"publisher","first-page":"6538","DOI":"10.1039\/D3GC01892J","volume":"25","author":"Q-W Song","year":"2023","unstructured":"Song Q-W, Ma R, Liu P et al (2023) Recent progress in CO 2 conversion into organic chemicals by molecular catalysis. Green Chem 25:6538\u20136560. https:\/\/doi.org\/10.1039\/D3GC01892J","journal-title":"Green Chem"},{"key":"6019_CR126","doi-asserted-by":"publisher","first-page":"5445","DOI":"10.1039\/D3SE00775H","volume":"7","author":"RJ Detz","year":"2023","unstructured":"Detz RJ, Ferchaud CJ, Kalkman AJ et al (2023) Electrochemical CO 2 conversion technologies: state-of-the-art and future perspectives. Sustainable Energy Fuels 7:5445\u20135472. https:\/\/doi.org\/10.1039\/D3SE00775H","journal-title":"Sustainable Energy Fuels"},{"key":"6019_CR127","doi-asserted-by":"publisher","first-page":"9295","DOI":"10.1021\/acs.jpcc.3c00675","volume":"127","author":"BA Jackson","year":"2023","unstructured":"Jackson BA, Dale SG, Camarasa-G\u00f3mez M, Miliordos E (2023) Introducing novel materials with diffuse electrons for applications in redox catalysis and quantum computing via theoretical calculations. J Phys Chem C 127:9295\u20139308. https:\/\/doi.org\/10.1021\/acs.jpcc.3c00675","journal-title":"J Phys Chem C"},{"key":"6019_CR128","doi-asserted-by":"publisher","first-page":"e202302253","DOI":"10.1002\/chem.202302253","volume":"29","author":"H Huang","year":"2023","unstructured":"Huang H, Xue L, Bu Y (2023) Multifunctional Roles of Clathrate Hydrate nanoreactors for CO 2 reduction. Chemistry A European J 29:e202302253. https:\/\/doi.org\/10.1002\/chem.202302253","journal-title":"Chemistry A European J"},{"key":"6019_CR129","doi-asserted-by":"publisher","first-page":"1172146","DOI":"10.3389\/fchem.2023.1172146","volume":"11","author":"Y Meng","year":"2023","unstructured":"Meng Y, Huang H, Zhang Y et al (2023) Recent advances in the theoretical studies on the electrocatalytic CO2 reduction based on single and double atoms. Front Chem 11:1172146. https:\/\/doi.org\/10.3389\/fchem.2023.1172146","journal-title":"Front Chem"},{"key":"6019_CR130","doi-asserted-by":"publisher","first-page":"576","DOI":"10.1016\/j.chempr.2022.11.006","volume":"9","author":"N Davison","year":"2023","unstructured":"Davison N, Quirk JA, Tuna F et al (2023) A room-temperature-stable electride and its reactivity: reductive benzene\/pyridine couplings and solvent-free Birch reductions. Chem 9:576\u2013591. https:\/\/doi.org\/10.1016\/j.chempr.2022.11.006","journal-title":"Chem"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-024-06019-7.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-024-06019-7\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-024-06019-7.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,7,5]],"date-time":"2024-07-05T14:55:12Z","timestamp":1720191312000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-024-06019-7"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,6,20]]},"references-count":130,"journal-issue":{"issue":"7","published-print":{"date-parts":[[2024,7]]}},"alternative-id":["6019"],"URL":"https:\/\/doi.org\/10.1007\/s00894-024-06019-7","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"type":"print","value":"1610-2940"},{"type":"electronic","value":"0948-5023"}],"subject":[],"published":{"date-parts":[[2024,6,20]]},"assertion":[{"value":"1 March 2024","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"10 June 2024","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"20 June 2024","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"220"}}