{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,13]],"date-time":"2026-03-13T21:41:59Z","timestamp":1773438119598,"version":"3.50.1"},"reference-count":65,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2025,6,2]],"date-time":"2025-06-02T00:00:00Z","timestamp":1748822400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100006769","name":"Russian Science Foundation","doi-asserted-by":"publisher","award":["24-13-00024"],"award-info":[{"award-number":["24-13-00024"]}],"id":[{"id":"10.13039\/501100006769","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>In this work, two series of Au(III) and Pt(II) alkynylphosphonium complexes of composition [M(CNC)(C2\u2212L\u2212P(CH3)Ph2)]n+\u00a0Pt1\u2013Pt3 (n = 0) and Au1\u2013Au3 (n = 1), (CNC = 2,6-diphenylpyridine; L = phenyl, biphenyl, naphthyl) were synthesized and characterized to discover the similarities and differences in photophysical properties between isoelectronic metallocentres. It is shown that Au(III) and Pt(II) complexes obtained demonstrate different photophysical properties despite isoelectronic metal centres, and some reasons for that are discussed based on experimental data and quantum-chemical calculation results. Complex Pt1 also demonstrated the first example of room-temperature solution phosphorescence in the family of [Pt(CNC)(alkynyl)] complexes. It has been found that the crystal packing of Pt1 contains a Pt\u2013H interaction, qualified by quantum-chemical calculations as a unique hydrogen bond.<\/jats:p>","DOI":"10.3390\/molecules30112434","type":"journal-article","created":{"date-parts":[[2025,6,2]],"date-time":"2025-06-02T08:34:13Z","timestamp":1748853253000},"page":"2434","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Does Metal Matter: Comparing Photophysical Properties of Bis-Cyclometalated Alkynylphosphonium Au(III) and Pt(II) Complexes"],"prefix":"10.3390","volume":"30","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0878-0091","authenticated-orcid":false,"given":"Maksim","family":"Luginin","sequence":"first","affiliation":[{"name":"Institute of Chemistry, St. Petersburg University, Universitetskii pr. 26, 198504 St. Petersburg, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5508-2216","authenticated-orcid":false,"given":"Aleksandra","family":"Paderina","sequence":"additional","affiliation":[{"name":"Institute of Chemistry, St. Petersburg University, Universitetskii pr. 26, 198504 St. Petersburg, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2419-4909","authenticated-orcid":false,"given":"Anastasia","family":"Sizova","sequence":"additional","affiliation":[{"name":"Institute of Chemistry, St. Petersburg University, Universitetskii pr. 26, 198504 St. Petersburg, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0998-8348","authenticated-orcid":false,"given":"Elena","family":"Tupikina","sequence":"additional","affiliation":[{"name":"Institute of Chemistry, St. Petersburg University, Universitetskii pr. 26, 198504 St. Petersburg, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4046-7708","authenticated-orcid":false,"given":"Elena","family":"Grachova","sequence":"additional","affiliation":[{"name":"Institute of Chemistry, St. Petersburg University, Universitetskii pr. 26, 198504 St. Petersburg, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2025,6,2]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1693","DOI":"10.1002\/tcr.201800165","article-title":"Phosphorescent Pt(II) Emitters for OLEDs: From Triarylboron-Functionalized Bidentate Complexes to Compounds with Macrocyclic Chelating Ligands","volume":"19","author":"Wang","year":"2019","journal-title":"Chem. Rec."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"2753","DOI":"10.1016\/j.ccr.2007.08.014","article-title":"Homogeneous catalysis of platinum(II) complexes in photochemical hydrogen production from water","volume":"251","author":"Sakai","year":"2007","journal-title":"Coord. Chem. Rev."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"2448","DOI":"10.1016\/j.ccr.2011.04.006","article-title":"Sensory luminescent iridium(III) and platinum(II) complexes for cation recognition","volume":"255","author":"Guerchais","year":"2011","journal-title":"Coord. Chem. Rev."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"4144","DOI":"10.1039\/C3CS60453E","article-title":"When self-assembly meets biology: Luminescent platinum complexes for imaging applications","volume":"43","author":"Mauro","year":"2014","journal-title":"Chem. Soc. Rev."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"155049","DOI":"10.1016\/j.cej.2024.155049","article-title":"Multi-stimuli responsive Pt(II) complexes for information storage and anti-counterfeiting","volume":"498","author":"Zhang","year":"2024","journal-title":"Chem. Eng. J."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"2906","DOI":"10.1039\/b503315b","article-title":"A novel class of phosphorescent gold(III) alkynyl-based organic light-emitting devices with tunable colour","volume":"23","author":"Wong","year":"2005","journal-title":"Chem. Commun."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"105","DOI":"10.1002\/chem.201603841","article-title":"Luminescent Gold(III) Thiolates: Supramolecular Interactions Trigger and Control Switchable Photoemissions from Bimolecular Excited States","volume":"23","author":"Currie","year":"2017","journal-title":"Chem.\u2014A Eur. J."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"489","DOI":"10.1016\/S0010-8545(01)00348-4","article-title":"Photoreactivity of gold complexes","volume":"219\u2013221","author":"Vogler","year":"2001","journal-title":"Coord. Chem. Rev."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"2448","DOI":"10.1021\/jacs.9b12136","article-title":"Thermally Stimulated Delayed Phosphorescence (TSDP)-Based Gold(III) Complexes of Tridentate Pyrazine-Containing Pincer Ligand with Wide Emission Color Tunability and Their Application in Organic Light-Emitting Devices","volume":"142","author":"Leung","year":"2020","journal-title":"J. Am. Chem. Soc."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"2401841","DOI":"10.1002\/adom.202401841","article-title":"Phosphine Oxide-Containing Gold(III) Complexes with Tunable Emission Color and Thermally Enhanced Luminescence Behavior","volume":"12","author":"Lee","year":"2024","journal-title":"Adv. Opt. Mater."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"14036","DOI":"10.1002\/anie.201707193","article-title":"Highly Luminescent Pincer Gold(III) Aryl Emitters: Thermally Activated Delayed Fluorescence and Solution-Processed OLEDs","volume":"56","author":"To","year":"2017","journal-title":"Angew. Chem. Int. Ed."},{"key":"ref_12","doi-asserted-by":"crossref","unstructured":"Tang, M.C., Chan, A.K.W., Chan, M.Y., and Yam, V.W.W. (2016). Platinum and Gold Complexes for OLEDs. Top. Curr. Chem., 374.","DOI":"10.1007\/s41061-016-0046-y"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"17548","DOI":"10.1021\/acs.inorgchem.4c02130","article-title":"Aggregation Game: Changing Solid-State Emission Using Different Counterions in Monoalkynylphosphonium Pt(II) Complexes","volume":"63","author":"Paderina","year":"2024","journal-title":"Inorg. Chem."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"9919","DOI":"10.1021\/ic701298z","article-title":"Synthesis, Characterization and Photophysics of a New Series of Anionic C,N,C Cyclometalated Platinum Complexes","volume":"46","author":"Berenguer","year":"2007","journal-title":"Inorg. Chem."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"5123","DOI":"10.1021\/acs.inorgchem.2c04360","article-title":"Homoleptic Alkynylphosphonium Au(I) Complexes as Push\u2013Pull Phosphorescent Emitters","volume":"62","author":"Petrovskii","year":"2023","journal-title":"Inorg. Chem."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"18056","DOI":"10.1021\/acs.inorgchem.3c02209","article-title":"Alkynylphosphonium Pt(II) Complexes: Synthesis, Characterization, and Features of Photophysical Properties in Solution and in the Solid State","volume":"62","author":"Paderina","year":"2023","journal-title":"Inorg. Chem."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"e202402242","DOI":"10.1002\/chem.202402242","article-title":"Cationic or Neutral: Dependence of Photophysical Properties of Bis-alkynylphosphonium Pt(II) Complexes on Ancillary Ligand","volume":"30","author":"Grachova","year":"2024","journal-title":"Chem.\u2014A Eur. J."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"209","DOI":"10.1016\/j.ccr.2017.01.009","article-title":"Supramolecular assembly based on \u201cemerging\u201d intermolecular interactions of particular interest to coordination chemists","volume":"345","author":"Tiekink","year":"2017","journal-title":"Coord. Chem. Rev."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"7440","DOI":"10.1002\/anie.201001892","article-title":"Dispersion-driven hydrogen bonding: Predicted hydrogen bond between water and platinum(II) identified by neutron diffraction","volume":"49","author":"Rizzato","year":"2010","journal-title":"Angew. Chemie\u2014Int. Ed."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"e202400797","DOI":"10.1002\/chem.202400797","article-title":"Influence of O\u2212H\u22c5t interactions on photoluminescent response in the (Et4N)2{[Pt(bph)(CN)2][phenylene-1,4-diresorcinol]} framework","volume":"30","author":"Glosz","year":"2024","journal-title":"Chem.\u2014A Eur. J."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"139998","DOI":"10.1016\/j.molstruc.2024.139998","article-title":"Synthesis and anticancer activity of Pd(II) and Pt(II) complexes of dodecyl based dithiocarbamate ligands: Insight into the C-H\u2219\u2219\u2219Pt interaction using X-ray structure, DFT, Hirshfeld surface and AIM analysis","volume":"1321","author":"Gokul","year":"2025","journal-title":"J. Mol. Struct."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"475","DOI":"10.1111\/j.1751-1097.1998.tb09082.x","article-title":"The Correct Use of \u201cAverage\u201d Fluorescence Parameters","volume":"67","author":"Sillen","year":"1998","journal-title":"Photochem. Photobiol."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"2477","DOI":"10.1021\/om0009839","article-title":"\u03c0-\u03c0 interactions in organometallic systems. Crystal structures and spectroscopic properties of luminescent mono-, bi-, and trinuclear trans-cyclometalated platinum(II) complexes derived from 2,6-diphenylpyridine","volume":"20","author":"Lu","year":"2001","journal-title":"Organometallics"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"4066","DOI":"10.1002\/1521-3765(20020902)8:17<4066::AID-CHEM4066>3.0.CO;2-O","article-title":"Syntheses, electronic absorption, emission, and ion-binding studies of platinum(II) C^N^C and terpyridyl complexes containing crown ether pendants","volume":"8","author":"Yam","year":"2002","journal-title":"Chem.\u2014A Eur. J."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"10360","DOI":"10.1002\/chem.201300493","article-title":"Luminescent Cyclometalated Alkynylplatinum(II) Complexes with a Tridentate Pyridine-Based N-Heterocyclic Carbene Ligand: Synthesis, Characterization, Electrochemistry, Photophysics, and Computational Studies","volume":"19","author":"Leung","year":"2013","journal-title":"Chem.\u2014A Eur. J."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"9637","DOI":"10.1021\/ja503220w","article-title":"Brightly luminescent Pt(II) pincer complexes with a sterically demanding carboranyl-phenylpyridine ligand: A new material class for diverse optoelectronic applications","volume":"136","author":"Prokhorov","year":"2014","journal-title":"J. Am. Chem. Soc."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"14134","DOI":"10.1021\/acs.inorgchem.8b01967","article-title":"Series of C^N^C Cyclometalated Pt(II) Complexes: Synthesis, Crystal Structures, and Nonlinear Optical Properties in the Near-Infrared Region","volume":"57","author":"Fang","year":"2018","journal-title":"Inorg. Chem."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"137024","DOI":"10.1016\/j.cplett.2019.137024","article-title":"Phosphorescence properties of anionic cyclometalated platinum(II) complexes with fluorine-substituted tridentate diphenylpyridine in the solid state","volume":"739","author":"Ogawa","year":"2020","journal-title":"Chem. Phys. Lett."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"3107","DOI":"10.1002\/anie.200500253","article-title":"Luminescent gold(III) alkynyl complexes: Synthesis, structural characterization, and luminescence properties","volume":"44","author":"Yam","year":"2005","journal-title":"Angew. Chem. Int. Ed."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"14273","DOI":"10.1021\/ja106579d","article-title":"High-Efficiency Green Organic Light-Emitting Devices Utilizing Phosphorescent Bis-cyclometalated Alkynylgold(III) Complexes","volume":"132","author":"Au","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"12713","DOI":"10.1021\/ic4019212","article-title":"Functionalized Bis-Cyclometalated Alkynylgold(III) Complexes: Synthesis, Characterization, Electrochemistry, Photophysics, Photochemistry, and Electroluminescence Studies","volume":"52","author":"Au","year":"2013","journal-title":"Inorg. Chem."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1016\/j.jorganchem.2015.02.037","article-title":"Synthesis of alkynylgold(III) complexes with bis-cyclometalating ligand derived from ethyl 2,6-diphenylisonicotinate and their structural, electrochemical, photo- and electroluminescence studies","volume":"792","author":"Au","year":"2015","journal-title":"J. Organomet. Chem."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"7225","DOI":"10.1002\/chem.200802485","article-title":"Emissive or Nonemissive? A Theoretical Analysis of the Phosphorescence Efficiencies of Cyclometalated Platinum(II) Complexes","volume":"15","author":"Tong","year":"2009","journal-title":"Chem.\u2014A Eur. J."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"11959","DOI":"10.1039\/C4DT01187B","article-title":"Luminescent monocyclometalated cationic gold(iii) complexes: Synthesis, photophysical characterization and catalytic investigations","volume":"43","author":"Zehnder","year":"2014","journal-title":"Dalton Trans."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"8771","DOI":"10.1021\/ic701103u","article-title":"Luminescent charge-transfer platinum(II) metallacycle","volume":"46","author":"Hua","year":"2007","journal-title":"Inorg. Chem."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"19466","DOI":"10.1021\/jacs.9b10607","article-title":"Multiresponsive Luminescent Cationic Cyclometalated Gold(III) Amphiphiles and Their Supramolecular Assembly","volume":"141","author":"Leung","year":"2019","journal-title":"J. Am. Chem. Soc."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"5772","DOI":"10.1002\/chem.201606052","article-title":"Luminescent Bis-Cyclometalated Gold(III) Complexes with Alkynyl Ligands of Hexaphenylbenzene and Hexabenzocoronene Derivatives and Their Supramolecular Assembly","volume":"23","author":"Yim","year":"2017","journal-title":"Chem.\u2014A Eur. J."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"4350","DOI":"10.1021\/ja068264u","article-title":"A Class of Luminescent Cyclometalated Alkynylgold(III) Complexes: Synthesis, Characterization, and Electrochemical, Photophysical, and Computational Studies of [Au(C\u2227N\u2227C)(C\u22eeCR)] (C\u2227N\u2227C = \u03ba3C,N,C Bis-cyclometalated 2,6-Diphenylpyridyl)","volume":"129","author":"Wong","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref_39","unstructured":"(2014). The IUPAC Compendium of Chemical Terminology, International Union of Pure and Applied Chemistry (IUPAC)."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"6908","DOI":"10.1073\/pnas.0610747104","article-title":"Agostic interactions in transition metal compounds","volume":"104","author":"Brookhart","year":"2007","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"625","DOI":"10.1016\/j.ccr.2008.07.007","article-title":"Characterization of agostic interactions in theory and computation","volume":"253","author":"Lein","year":"2009","journal-title":"Coord. Chem. Rev."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"2950","DOI":"10.1039\/D4DT03250K","article-title":"Cyclometalated Au(III) complexes with alkynylphosphine oxide ligands: Synthesis and photophysical properties","volume":"54","author":"Luginin","year":"2025","journal-title":"Dalton Trans."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"1355","DOI":"10.1021\/om9910423","article-title":"C\u2212H Activation Induced by Water. Monocyclometalated to Dicyclometalated: C\u2227N\u2227C Tridentate Platinum Complexes","volume":"19","author":"Cave","year":"2000","journal-title":"Organometallics"},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"3505","DOI":"10.1021\/om980274j","article-title":"Application of 2,6-Diphenylpyridine as a Tridentate [C^N^C] Dianionic Ligand in Organogold(III) Chemistry. Structural and Spectroscopic Properties of Mono- and Binuclear Transmetalated Gold(III) Complexes","volume":"17","author":"Wong","year":"1998","journal-title":"Organometallics"},{"key":"ref_45","doi-asserted-by":"crossref","unstructured":"Armareg, W.L.F., and Cha, C. (2013). Purification of Laboratory Chemicals, Elsevier.","DOI":"10.1016\/B978-0-12-382161-4.00004-2"},{"key":"ref_46","unstructured":"(CrysAlisPro, Rigaku Oxford Diffraction, 2017). CrysAlisPro, Rigaku Oxford Diffraction, Version 1.171.39.35a."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1107\/S2053273314026370","article-title":"SHELXT\u2014Integrated space-group and crystal-structure determination","volume":"71","author":"Sheldrick","year":"2015","journal-title":"Acta Crystallogr. Sect. A Found. Crystallogr."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1107\/S2053229614024218","article-title":"Crystal structure refinement with SHELXL","volume":"71","author":"Sheldrick","year":"2015","journal-title":"Acta Crystallogr. Sect. C Struct. Chem."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1107\/S2053273314022207","article-title":"The anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment\u2014Olex2 dissected","volume":"71","author":"Bourhis","year":"2015","journal-title":"Acta Crystallogr. Sect. A Found. Adv."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1107\/S0021889808042726","article-title":"OLEX2: A complete structure solution, refinement and analysis program","volume":"42","author":"Dolomanov","year":"2009","journal-title":"J. Appl. Crystallogr."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"1006","DOI":"10.1107\/S1600576721002910","article-title":"CrystalExplorer: A program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals","volume":"54","author":"Spackman","year":"2021","journal-title":"J. Appl. Crystallogr."},{"key":"ref_52","unstructured":"Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Petersson, G.A., and Nakatsuji, H. (Gaussian 16, 2016). Gaussian 16, Revision A.03."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.cplett.2004.06.011","article-title":"A new hybrid exchange\u2013correlation functional using the Coulomb-attenuating method (CAM-B3LYP)","volume":"393","author":"Yanai","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1007\/BF01114537","article-title":"Energy-adjusted ab initio pseudopotentials for the second and third row transition elements","volume":"77","author":"Andrae","year":"1990","journal-title":"Theor. Chim. Acta"},{"key":"ref_55","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":"ref_56","doi-asserted-by":"crossref","first-page":"1995","DOI":"10.1021\/jp9716997","article-title":"Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model","volume":"102","author":"Barone","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"669","DOI":"10.1002\/jcc.10189","article-title":"Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model","volume":"24","author":"Cossi","year":"2003","journal-title":"J. Comput. Chem."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"4775","DOI":"10.1063\/1.1558471","article-title":"Natural transition orbitals","volume":"118","author":"Martin","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"1456","DOI":"10.1002\/jcc.21759","article-title":"Effect of the damping function in dispersion corrected density functional theory","volume":"32","author":"Grimme","year":"2011","journal-title":"J. Comput. Chem."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"1713","DOI":"10.1080\/00268970903042258","article-title":"Gaussian basis set of triple zeta valence quality for the atoms from K to Kr: Application in DFT and CCSD(T) calculations of molecular properties","volume":"107","author":"MacHado","year":"2009","journal-title":"Mol. Phys."},{"key":"ref_61","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":"ref_62","doi-asserted-by":"crossref","first-page":"20323","DOI":"10.1039\/D1CP02805G","article-title":"Efficient evaluation of electrostatic potential with computerized optimized code","volume":"23","author":"Zhang","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"315","DOI":"10.1007\/s00894-020-04577-0","article-title":"van der Waals potential: An important complement to molecular electrostatic potential in studying intermolecular interactions","volume":"26","author":"Lu","year":"2020","journal-title":"J. Mol. Model."},{"key":"ref_64","unstructured":"Glendening, E.D., Badenhoop, K., Reed, E., Carpenter, J.E., Bohmann, J.A., Morales, C.M., Karafiloglou, P., Landis, C.R., and Weinhold, F. (NBO, 2018). NBO, Version 7.0."},{"key":"ref_65","unstructured":"Dennington, R., Keith, T.A., and Millam, J.M. (GaussView, 2009). GaussView, Version 6.0."}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/30\/11\/2434\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,9]],"date-time":"2025-10-09T17:45:59Z","timestamp":1760031959000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/30\/11\/2434"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,6,2]]},"references-count":65,"journal-issue":{"issue":"11","published-online":{"date-parts":[[2025,6]]}},"alternative-id":["molecules30112434"],"URL":"https:\/\/doi.org\/10.3390\/molecules30112434","relation":{},"ISSN":["1420-3049"],"issn-type":[{"value":"1420-3049","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,6,2]]}}}