{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,12]],"date-time":"2026-05-12T19:20:14Z","timestamp":1778613614374,"version":"3.51.4"},"reference-count":83,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2023,8,1]],"date-time":"2023-08-01T00:00:00Z","timestamp":1690848000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2023,8,1]],"date-time":"2023-08-01T00:00:00Z","timestamp":1690848000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2023,8,1]],"date-time":"2023-08-01T00:00:00Z","timestamp":1690848000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2023,8,1]],"date-time":"2023-08-01T00:00:00Z","timestamp":1690848000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,8,1]],"date-time":"2023-08-01T00:00:00Z","timestamp":1690848000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2023,8,1]],"date-time":"2023-08-01T00:00:00Z","timestamp":1690848000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,8,1]],"date-time":"2023-08-01T00:00:00Z","timestamp":1690848000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["364549901\\u2013TRR234"],"award-info":[{"award-number":["364549901\\u2013TRR234"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100011089","name":"Infrastruktura PL-Grid","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100011089","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100005156","name":"Alexander von Humboldt Foundation","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100005156","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy"],"published-print":{"date-parts":[[2023,8]]},"DOI":"10.1016\/j.saa.2023.122635","type":"journal-article","created":{"date-parts":[[2023,3,21]],"date-time":"2023-03-21T08:35:25Z","timestamp":1679387725000},"page":"122635","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":1,"special_numbering":"C","title":["Theoretical insights into the spectroscopic properties of ferrocenyl hetaryl ketones"],"prefix":"10.1016","volume":"296","author":[{"given":"Sebastian","family":"Seidenath","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Phillip","family":"Seeber","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Stephan","family":"Kupfer","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Stefanie","family":"Gr\u04d3fe","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wolfgang","family":"Weigand","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Grzegorz","family":"Mlosto\u0144","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Piotr","family":"Matczak","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"key":"10.1016\/j.saa.2023.122635_b0005","doi-asserted-by":"crossref","first-page":"1039","DOI":"10.1038\/1681039b0","article-title":"A new type of organo-iron compound","volume":"168","author":"Kealy","year":"1951","journal-title":"Nature."},{"key":"10.1016\/j.saa.2023.122635_b0010","doi-asserted-by":"crossref","first-page":"632","DOI":"10.1039\/jr9520000632","article-title":"114. Dicyclopentadienyliron","volume":"1952","author":"Miller","year":"1952","journal-title":"J. Chem. Soc."},{"key":"10.1016\/j.saa.2023.122635_b0015","unstructured":"N.J. Long, Metallocenes: an introduction to sandwich complexes, Blackwell Science, Oxford, UK, 1998."},{"key":"10.1016\/j.saa.2023.122635_b0020","doi-asserted-by":"crossref","first-page":"6","DOI":"10.1002\/ejic.201600983","article-title":"Why is ferrocene so exceptional?","volume":"2017","author":"Astruc","year":"2017","journal-title":"Eur. J. Inorg. Chem."},{"key":"10.1016\/j.saa.2023.122635_b0025","doi-asserted-by":"crossref","unstructured":"A. Togni, T. Hayashi, eds., Ferrocenes: homogeneous catalysis, organic synthesis, materials science, VCH Verlagsgesellschaft, Weinheim, Germany, 1995.","DOI":"10.1002\/9783527615599"},{"key":"10.1016\/j.saa.2023.122635_b0030","doi-asserted-by":"crossref","unstructured":"P. \u0160t\u011bpni\u010dka, ed., Ferrocenes: ligands, materials and biomolecules, Wiley, Chichester, UK, 2008.","DOI":"10.1002\/9780470985663"},{"key":"10.1016\/j.saa.2023.122635_b0035","doi-asserted-by":"crossref","first-page":"e3664","DOI":"10.1002\/aoc.3664","article-title":"Recent advances in the synthesis, biological activities and various applications of ferrocene derivatives","volume":"31","author":"Larik","year":"2016","journal-title":"Appl. Organomet. Chem."},{"key":"10.1016\/j.saa.2023.122635_b0040","series-title":"Chiral ferrocenes in asymmetric catalysis","year":"2010"},{"key":"10.1016\/j.saa.2023.122635_b0045","doi-asserted-by":"crossref","first-page":"3821","DOI":"10.1021\/jacs.7b12845","article-title":"Enhanced photosensitized hydrogen production by encapsulation of ferrocenyl dyes into single-walled carbon nanotubes","volume":"140","author":"Murakami","year":"2018","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2023.122635_b0050","doi-asserted-by":"crossref","first-page":"2001825","DOI":"10.1002\/aenm.202001825","article-title":"Aqueous redox flow battery suitable for high temperature applications based on a tailor-made ferrocene copolymer","volume":"10","author":"Borchers","year":"2020","journal-title":"Adv. Energy Mater."},{"key":"10.1016\/j.saa.2023.122635_b0055","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1002\/aoc.1500","article-title":"Simple route to ferrocenylalkyl nucleobases. Antitumor activity in vivo","volume":"23","author":"Simenel","year":"2009","journal-title":"Appl. Organomet. Chem."},{"key":"10.1016\/j.saa.2023.122635_b0060","doi-asserted-by":"crossref","first-page":"132","DOI":"10.1016\/j.ccr.2016.02.008","article-title":"Ferrocenyl-nucleobase complexes: synthesis, chemistry and applications","volume":"317","author":"Kowalski","year":"2016","journal-title":"Coord. Chem. Rev."},{"key":"10.1016\/j.saa.2023.122635_b0065","doi-asserted-by":"crossref","first-page":"1973","DOI":"10.1039\/c1nj20172g","article-title":"Application of ferrocene and its derivatives in cancer research","volume":"35","author":"Ornelas","year":"2011","journal-title":"New J. Chem."},{"key":"10.1016\/j.saa.2023.122635_b0070","doi-asserted-by":"crossref","first-page":"955","DOI":"10.1039\/CC9960000955","article-title":"Ferrocenyl hydroxytamoxifen: a prototype for a new range of oestradiol receptor site-directed cytotoxics","volume":"1996","author":"Top","year":"1996","journal-title":"Chem. Commun."},{"key":"10.1016\/j.saa.2023.122635_b0075","doi-asserted-by":"crossref","first-page":"2505","DOI":"10.2174\/0929867043364487","article-title":"The first organometallic selective estrogen receptor modulators (SERMs) and their relevance to breast cancer","volume":"11","author":"Jaouen","year":"2004","journal-title":"Curr. Med. Chem."},{"key":"10.1016\/j.saa.2023.122635_b0080","doi-asserted-by":"crossref","first-page":"3715","DOI":"10.1021\/jm970401y","article-title":"Synthesis and antimalarial activity in vitro and in vivo of a new ferrocene\u2212chloroquine analogue","volume":"40","author":"Biot","year":"1997","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.saa.2023.122635_b0085","doi-asserted-by":"crossref","unstructured":"D.S. Walter, Ketones bearing an \u03b1,\u03b2-aryl or -hetaryl substituent, in: G. Pattenden, O. Meth-Cohn, C.W. Rees (Eds.), Synthesis: Carbon with One Heteroatom Attached by a Multiple Bond, Elsevier, Oxford, UK, 1995: pp. 277\u2013312.","DOI":"10.1016\/B0-08-044705-8\/00288-0"},{"key":"10.1016\/j.saa.2023.122635_b0090","doi-asserted-by":"crossref","first-page":"2125","DOI":"10.1080\/10426507.2015.1071817","article-title":"Synthesis of ferrocenyl thioketones and their reactions with diphenyldiazomethane","volume":"190","author":"Mlosto\u0144","year":"2015","journal-title":"Phosphorus Sulfur Silicon Relat. Elem."},{"key":"10.1016\/j.saa.2023.122635_b0095","doi-asserted-by":"crossref","first-page":"732","DOI":"10.1080\/10426507.2017.1286491","article-title":"Unexpected course of the attempted conversions of ferrocenyl(hetaryl)methanols into thiols using Lawesson\u2019s reagent","volume":"192","author":"Mlosto\u0144","year":"2017","journal-title":"Phosphorus Sulfur Silicon Relat. Elem."},{"key":"10.1016\/j.saa.2023.122635_b0100","doi-asserted-by":"crossref","first-page":"6353","DOI":"10.1016\/S0040-4020(03)00951-7","article-title":"Synthesis and electrochemical studies of ferrocenedithiafulvalenes (Fc-DTF) and 1,10-bis(dithiafulvalenyl)ferrocene (DTF-Fc-DTF). An approach towards new conducting organic materials","volume":"59","author":"Sarhan","year":"2003","journal-title":"Tetrahedron."},{"key":"10.1016\/j.saa.2023.122635_b0105","doi-asserted-by":"crossref","first-page":"250","DOI":"10.3998\/ark.5550190.0006.621","article-title":"Synthesis of arylferrocenylketones","volume":"6","author":"Rodr\u00edguez-Cendejas","year":"2005","journal-title":"ARKIVOC."},{"key":"10.1016\/j.saa.2023.122635_b0110","doi-asserted-by":"crossref","first-page":"315","DOI":"10.1007\/s00706-008-0025-2","article-title":"Synthesis, cyclic voltammetry, and UV\u2013Vis studies of ferrocene-dithiafulvalenes as anticipated electron-donor materials","volume":"140","author":"Sarhan","year":"2009","journal-title":"Monatsh. Chem."},{"key":"10.1016\/j.saa.2023.122635_b0115","doi-asserted-by":"crossref","first-page":"147","DOI":"10.1016\/j.jfluchem.2016.10.018","article-title":"Trifluoromethylated 2,3-dihydro-1,3,4-thiadiazoles via the regioselective [3+2]-cycloadditions of fluorinated nitrile imines with aryl, hetaryl, and ferrocenyl thioketones","volume":"192","author":"Mlosto\u0144","year":"2016","journal-title":"J. Fluorine Chem."},{"key":"10.1016\/j.saa.2023.122635_b0120","doi-asserted-by":"crossref","first-page":"127","DOI":"10.1016\/S0022-328X(01)00716-1","article-title":"Catalytic addition of ferrocenyl ketones to olefins with the aid of Ru(H)2(CO)(PPh3)3","volume":"627","author":"Du","year":"2001","journal-title":"J. Organomet. Chem."},{"key":"10.1016\/j.saa.2023.122635_b0125","doi-asserted-by":"crossref","first-page":"548","DOI":"10.1002\/hc.21191","article-title":"Hetaryl thioketones: synthesis and selected reactions","volume":"25","author":"Mlosto\u0144","year":"2014","journal-title":"Heteroat. Chem."},{"key":"10.1016\/j.saa.2023.122635_b0130","doi-asserted-by":"crossref","first-page":"981","DOI":"10.1002\/1522-2675(20010516)84:5<981::AID-HLCA981>3.0.CO;2-O","article-title":"\u201cThiobenzophenone S-methylide\u201d (=(diphenylmethylidenesulfonio)methanide), and C,C multiple bonds: cycloadditions and dipolarophilic reactivities","volume":"84","author":"Huisgen","year":"2001","journal-title":"Helv. Chim. Acta."},{"key":"10.1016\/j.saa.2023.122635_b0135","doi-asserted-by":"crossref","first-page":"2875","DOI":"10.1002\/(SICI)1099-0690(199812)1998:12<2875::AID-EJOC2875>3.0.CO;2-N","article-title":"Thio- and selenocarbonyl compounds as \u201csuperdienophiles\u201d in [4+2] cycloadditions","volume":"1998","author":"Rohr","year":"1998","journal-title":"Eur. J. Org. Chem."},{"key":"10.1016\/j.saa.2023.122635_b0140","doi-asserted-by":"crossref","first-page":"204","DOI":"10.1080\/10426507.2016.1252368","article-title":"Aryl, hetaryl, and ferrocenyl thioketones as versatile building blocks for exploration in the organic chemistry of sulfur","volume":"192","author":"Mlosto\u0144","year":"2017","journal-title":"Phosphorus Sulfur Silicon Relat. Elem."},{"key":"10.1016\/j.saa.2023.122635_b0145","doi-asserted-by":"crossref","first-page":"2618","DOI":"10.1002\/cbdv.201200275","article-title":"Aryl hetaryl ketones and thioketones as efficient inhibitors of peptidyl-prolyl cis-trans isomerases","volume":"9","author":"Hediger","year":"2012","journal-title":"Chem. Biodiversity."},{"key":"10.1016\/j.saa.2023.122635_b0150","doi-asserted-by":"crossref","first-page":"1584","DOI":"10.1016\/j.ica.2007.05.039","article-title":"Synthesis and properties of new trinuclear Mo(II) complexes containing imidazole and benzimidazole ferrocene units","volume":"361","author":"Quintal","year":"2008","journal-title":"Inorg. Chim. Acta."},{"key":"10.1016\/j.saa.2023.122635_b0155","doi-asserted-by":"crossref","first-page":"12471","DOI":"10.1021\/acs.joc.9b01944","article-title":"Transacylation in ferrocenoyl-purines. NMR and computational study of the isomerization mechanism","volume":"84","author":"Toma","year":"2019","journal-title":"J. Org. Chem."},{"key":"10.1016\/j.saa.2023.122635_b0160","doi-asserted-by":"crossref","first-page":"855","DOI":"10.1007\/s11224-015-0643-3","article-title":"Conformers of diheteroaryl ketones and thioketones: a quantum chemical study of their properties and fundamental intramolecular energetic effects","volume":"27","author":"Matczak","year":"2016","journal-title":"Struct. Chem."},{"key":"10.1016\/j.saa.2023.122635_b0165","doi-asserted-by":"crossref","first-page":"92","DOI":"10.1246\/bcsj.20150229","article-title":"Intramolecular C-H\u00b7\u00b7\u00b7H-C contacts in diheteroaryl ketones and thioketones: a theoretical analysis","volume":"89","author":"Matczak","year":"2016","journal-title":"Bull. Chem. Soc. Jpn."},{"key":"10.1016\/j.saa.2023.122635_b0170","doi-asserted-by":"crossref","first-page":"268","DOI":"10.1007\/s00894-017-3435-4","article-title":"Heteroatom and solvent effects on molecular properties of formaldehyde and thioformaldehyde symmetrically disubstituted with heterocyclic groups C4H3Y (where Y = O\u2013Po)","volume":"23","author":"Matczak","year":"2017","journal-title":"J. Mol. Model."},{"key":"10.1016\/j.saa.2023.122635_b0175","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","article-title":"Density-functional thermochemistry. III. The role of exact exchange","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2023.122635_b0180","doi-asserted-by":"crossref","first-page":"1200","DOI":"10.1139\/p80-159","article-title":"Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis","volume":"58","author":"Vosko","year":"1980","journal-title":"Can. J. Phys."},{"key":"10.1016\/j.saa.2023.122635_b0185","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","article-title":"Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B."},{"key":"10.1016\/j.saa.2023.122635_b0190","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","article-title":"Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy","volume":"7","author":"Weigend","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.saa.2023.122635_b0195","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1016\/S0166-1280(98)00553-3","article-title":"The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level","volume":"464","author":"Tomasi","year":"1999","journal-title":"J. Mol. Struct. (Theochem)"},{"key":"10.1016\/j.saa.2023.122635_b0200","doi-asserted-by":"crossref","first-page":"2999","DOI":"10.1021\/cr9904009","article-title":"Quantum mechanical continuum solvation models","volume":"105","author":"Tomasi","year":"2005","journal-title":"Chem. Rev."},{"key":"10.1016\/j.saa.2023.122635_b0205","doi-asserted-by":"crossref","first-page":"789","DOI":"10.1080\/00268977400100711","article-title":"Self-consistent perturbation theory of diamagnetism. I. A gauge-invariant LCAO method for N.M.R. chemical shifts","volume":"27","author":"Ditchfield","year":"1974","journal-title":"Mol. Phys."},{"key":"10.1016\/j.saa.2023.122635_b0210","doi-asserted-by":"crossref","first-page":"8251","DOI":"10.1021\/ja00179a005","article-title":"Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations","volume":"112","author":"Wolinski","year":"1990","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2023.122635_b0215","series-title":"NMR Basic Principles and Progress","first-page":"165","article-title":"The IGLO-method: ab initio calculation and interpretation of NMR chemical shifts and magnetic susceptibilities","author":"Kutzelnigg","year":"1991"},{"key":"10.1016\/j.saa.2023.122635_b0220","doi-asserted-by":"crossref","first-page":"2571","DOI":"10.1063\/1.463096","article-title":"Fully optimized contracted Gaussian basis sets for atoms Li to Kr","volume":"97","author":"Sch\u00e4fer","year":"1992","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2023.122635_b0225","doi-asserted-by":"crossref","first-page":"1173","DOI":"10.1063\/1.474464","article-title":"Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations","volume":"107","author":"Bohmann","year":"1997","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2023.122635_b0230","doi-asserted-by":"crossref","unstructured":"F. Weinhold, C.R. Landis, Discovering chemistry with Natural Bond Orbitals, Wiley, Hoboken, NJ, USA, 2012.","DOI":"10.1002\/9781118229101"},{"key":"10.1016\/j.saa.2023.122635_b0235","doi-asserted-by":"crossref","first-page":"220","DOI":"10.1016\/j.saa.2013.05.096","article-title":"Vibrational energy distribution analysis (VEDA): scopes and limitations","volume":"114","author":"Jamr\u00f3z","year":"2013","journal-title":"Spectrochim. Acta A Mol. Biomol. Spectrosc."},{"key":"10.1016\/j.saa.2023.122635_b0240","doi-asserted-by":"crossref","first-page":"77","DOI":"10.1016\/0009-2614(79)80130-X","article-title":"A multiconfigurational time-dependent Hartree-Fock approach","volume":"65","author":"Yeager","year":"1979","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.saa.2023.122635_b0245","doi-asserted-by":"crossref","first-page":"10252","DOI":"10.1063\/1.1361246","article-title":"Introduction of n-electron valence states for multireference perturbation theory","volume":"114","author":"Angeli","year":"2001","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2023.122635_b0250","doi-asserted-by":"crossref","first-page":"297","DOI":"10.1016\/S0009-2614(01)01303-3","article-title":"N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant","volume":"350","author":"Angeli","year":"2001","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.saa.2023.122635_b0255","doi-asserted-by":"crossref","first-page":"9138","DOI":"10.1063\/1.1515317","article-title":"N-electron valence state perturbation theory: a spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants","volume":"117","author":"Angeli","year":"2002","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2023.122635_b0260","doi-asserted-by":"crossref","DOI":"10.1063\/1.4766361","article-title":"Multireference equation-of-motion coupled cluster theory","volume":"137","author":"Datta","year":"2012","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2023.122635_b0265","doi-asserted-by":"crossref","DOI":"10.1063\/1.4796523","article-title":"Additional global internal contraction in variations of multireference equation of motion coupled cluster theory","volume":"138","author":"Demel","year":"2013","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2023.122635_b0270","doi-asserted-by":"crossref","DOI":"10.1063\/1.4866795","article-title":"Multireference equation of motion coupled cluster: a transform and diagonalize approach to electronic structure","volume":"140","author":"Nooijen","year":"2014","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2023.122635_b0275","doi-asserted-by":"crossref","DOI":"10.1063\/1.4921187","article-title":"Application of multireference equation of motion coupled-cluster theory to transition metal complexes and an orbital selection scheme for the efficient calculation of excitation energies","volume":"142","author":"Huntington","year":"2015","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2023.122635_b0280","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRevLett.91.146401","article-title":"Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids","volume":"91","author":"Tao","year":"2003","journal-title":"Phys. Rev. Lett."},{"key":"10.1016\/j.saa.2023.122635_b0285","doi-asserted-by":"crossref","first-page":"295","DOI":"10.1007\/s00214-010-0846-z","article-title":"Minimally augmented Karlsruhe basis sets","volume":"128","author":"Zheng","year":"2011","journal-title":"Theoret. Chem. Acc."},{"key":"10.1016\/j.saa.2023.122635_b0290","unstructured":"M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, G.A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A.V. Marenich, J. Bloino, B.G. Janesko, R. Gomperts, B. Mennucci, H.P. Hratchian, J.V. Ortiz, A.F. Izmaylov, J.L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V.G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M.J. Bearpark, J.J. Heyd, E.N. Brothers, K.N. Kudin, V.N. Staroverov, T.A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A.P. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, J.M. Millam, M. Klene, C. Adamo, R. Cammi, J.W. Ochterski, R.L. Martin, K. Morokuma, O. Farkas, J.B. Foresman, D.J. Fox, Gaussian 16 Rev. C.01, Gaussian, Inc., Wallingford, CT, USA, 2016."},{"key":"10.1016\/j.saa.2023.122635_b0295","unstructured":"E.D. Glendening, J.K. Badenhoop, A.E. Reed, J.E. Carpenter, J.A. Bohmann, C.M. Morales, C.R. Landis, F. Weinhold, NBO 6.0, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, USA, 2013."},{"key":"10.1016\/j.saa.2023.122635_b0300","series-title":"Vibrational energy distribution analysis: VEDA 4, Laboratory for Spectroscopy, Molecular Modeling and Structure Determination","author":"Jamr\u00f3z","year":"2004"},{"key":"10.1016\/j.saa.2023.122635_b0305","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: a multifunctional wavefunction analyzer","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.saa.2023.122635_b0310","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1002\/wcms.81","article-title":"The ORCA program system","volume":"2","author":"Neese","year":"2012","journal-title":"WIREs Comput. Mol. Sci."},{"key":"10.1016\/j.saa.2023.122635_b0315","doi-asserted-by":"crossref","first-page":"e1327","DOI":"10.1002\/wcms.1327","article-title":"Software update: the ORCA program system, version 4.0","volume":"8","author":"Neese","year":"2018","journal-title":"WIREs Comput. Mol. Sci."},{"key":"10.1016\/j.saa.2023.122635_b0320","doi-asserted-by":"crossref","DOI":"10.1063\/5.0007045","article-title":"CP2K: an electronic structure and molecular dynamics software package \u2014 Quickstep: efficient and accurate electronic structure calculations","volume":"152","author":"K\u00fchne","year":"2020","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2023.122635_b0325","doi-asserted-by":"crossref","first-page":"2157","DOI":"10.1002\/jcc.21224","article-title":"Packmol: a package for building initial configurations for molecular dynamics simulations","volume":"30","author":"Mart\u00ednez","year":"2009","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.saa.2023.122635_b0330","doi-asserted-by":"crossref","DOI":"10.1063\/5.0005078","article-title":"TRAVIS \u2014 a free analyzer for trajectories from molecular simulation","volume":"152","author":"Brehm","year":"2020","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2023.122635_b0335","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1186\/1758-2946-4-17","article-title":"Avogadro: an advanced semantic chemical editor, visualization, and analysis platform","volume":"4","author":"Hanwell","year":"2012","journal-title":"J. Cheminformatics."},{"key":"10.1016\/j.saa.2023.122635_b0340","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD \u2014 visual molecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graphics."},{"key":"10.1016\/j.saa.2023.122635_b0345","doi-asserted-by":"crossref","first-page":"811","DOI":"10.1107\/S0021889810019680","article-title":"The scientific impact of the Cambridge Structural Database: a citation-based study","volume":"43","author":"Wong","year":"2010","journal-title":"J. Appl. Crystallogr."},{"key":"10.1016\/j.saa.2023.122635_b0350","doi-asserted-by":"crossref","first-page":"1839","DOI":"10.1021\/cr200106v","article-title":"Computational prediction of 1H and 13C chemical shifts: a useful tool for natural product, mechanistic, and synthetic organic chemistry","volume":"112","author":"Lodewyk","year":"2012","journal-title":"Chem. Rev."},{"key":"10.1016\/j.saa.2023.122635_b0355","doi-asserted-by":"crossref","first-page":"1180","DOI":"10.1021\/jp0455780","article-title":"Modeling NMR chemical shift: a survey of density functional theory approaches for calculating tensor properties","volume":"109","author":"Sefzik","year":"2005","journal-title":"J. Phys. Chem. A."},{"key":"10.1016\/j.saa.2023.122635_b0360","doi-asserted-by":"crossref","first-page":"12364","DOI":"10.1021\/jp2060975","article-title":"Regression formulas for density functional theory calculated 1H and 13C NMR chemical shifts in toluene-d8","volume":"115","author":"Konstantinov","year":"2011","journal-title":"J. Phys. Chem. A."},{"key":"10.1016\/j.saa.2023.122635_b0365","doi-asserted-by":"crossref","first-page":"147","DOI":"10.1016\/j.jfluchem.2016.06.017","article-title":"Synthesis of ferrocenyl- and hetaryl-substituted 2,2,2-trifluoroethanols and their conversion into 2,2,2-trifluoroethanethiols using Lawesson\u2019s reagent","volume":"188","author":"Mlosto\u0144","year":"2016","journal-title":"J. Fluorine Chem."},{"key":"10.1016\/j.saa.2023.122635_b0370","doi-asserted-by":"crossref","first-page":"589","DOI":"10.1002\/aoc.471","article-title":"Arylferrocenylmethanols: a new family of ferrocenes to be used as mediators in biosensors","volume":"17","author":"Carollo","year":"2003","journal-title":"Appl. Organomet. Chem."},{"key":"10.1016\/j.saa.2023.122635_b0375","doi-asserted-by":"crossref","first-page":"15806","DOI":"10.1021\/j100043a019","article-title":"Carbonyl carbon chemical shift tensors for a typical aryl aldehyde and formaldehyde. NMR studies of the isolated 13C\u20132H spin pair of 3,4-dibenzyloxybenzaldehyde-13C\u03b12H\u03b1","volume":"99","author":"Wu","year":"1995","journal-title":"J. Phys. Chem."},{"key":"10.1016\/j.saa.2023.122635_b0380","doi-asserted-by":"crossref","first-page":"1477","DOI":"10.1139\/v90-226","article-title":"Electronic effects of heterocyclic substituents. Spectroscopical and theoretical (AM1) study in a series of heterocyclic carboxaldehydes","volume":"68","author":"Cativiela","year":"1990","journal-title":"Can. J. Chem."},{"key":"10.1016\/j.saa.2023.122635_b0385","doi-asserted-by":"crossref","first-page":"2753","DOI":"10.1021\/jp0145917","article-title":"DFT calculations of 119Sn chemical shifts using gauge-including atomic orbitals and their interpretation via group properties","volume":"106","author":"Vivas-Reyes","year":"2002","journal-title":"J. Phys. Chem. A."},{"key":"10.1016\/j.saa.2023.122635_b0390","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1002\/(SICI)1097-458X(199807)36:7<511::AID-OMR317>3.0.CO;2-6","article-title":"17O NMR chemical shifts of 3-(substituted methylene)-(Z)-1(3H)-isobenzofuranones: correlations with IR stretching wavenumbers and AM1 charges","volume":"36","author":"Kolehmainen","year":"1998","journal-title":"Magn. Reson. Chem."},{"key":"10.1016\/j.saa.2023.122635_b0395","doi-asserted-by":"crossref","first-page":"8035","DOI":"10.1021\/ja970908y","article-title":"17O and 13C NMR\/ab initio\/IGLO\/GIAO-MP2 study of oxonium and carboxonium ions (dications) and comparison with experimental data","volume":"119","author":"Olah","year":"1997","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2023.122635_b0400","doi-asserted-by":"crossref","first-page":"699","DOI":"10.1103\/PhysRev.78.699","article-title":"Magnetic shielding of nuclei in molecules","volume":"78","author":"Ramsey","year":"1950","journal-title":"Phys. Rev."},{"key":"10.1016\/j.saa.2023.122635_b0405","doi-asserted-by":"crossref","first-page":"368","DOI":"10.1016\/j.cplett.2003.11.048","article-title":"Overlap populations, bond orders and valences for \u2018fuzzy\u2019 atoms","volume":"383","author":"Mayer","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.saa.2023.122635_b0410","doi-asserted-by":"crossref","first-page":"114","DOI":"10.1021\/acs.jctc.5b00799","article-title":"Benchmark applications of variations of multireference equation of motion coupled-cluster theory","volume":"12","author":"Huntington","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.saa.2023.122635_b0415","doi-asserted-by":"crossref","first-page":"4064","DOI":"10.1021\/ct400322v","article-title":"Quantitatively correct UV-vis spectrum of ferrocene with TDB3LYP","volume":"9","author":"Salzner","year":"2013","journal-title":"J. Chem. Theory Comput."}],"container-title":["Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1386142523003207?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1386142523003207?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,5,12]],"date-time":"2026-05-12T19:02:03Z","timestamp":1778612523000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1386142523003207"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,8]]},"references-count":83,"alternative-id":["S1386142523003207"],"URL":"https:\/\/doi.org\/10.1016\/j.saa.2023.122635","relation":{},"ISSN":["1386-1425"],"issn-type":[{"value":"1386-1425","type":"print"}],"subject":[],"published":{"date-parts":[[2023,8]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Theoretical insights into the spectroscopic properties of ferrocenyl hetaryl ketones","name":"articletitle","label":"Article Title"},{"value":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.saa.2023.122635","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2023 Elsevier B.V. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"122635"}}