A quantitative molecular orbital perspective of the chalcogen bond

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorSantos, Lucas de Azevedo-
Autor(es): dc.creatorVan der Lubbe, Stephanie C. C.-
Autor(es): dc.creatorHamlin, Trevor A.-
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorBickelhaupt, F. Matthias-
Data de aceite: dc.date.accessioned2026-02-09T11:27:18Z-
Data de disponibilização: dc.date.available2026-02-09T11:27:18Z-
Data de envio: dc.date.issued2022-01-12-
Data de envio: dc.date.issued2022-01-12-
Data de envio: dc.date.issued2021-02-16-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/48820-
Fonte completa do material: dc.identifierhttps://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/open.202100066-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1141136-
Descrição: dc.descriptionWe have quantum chemically analyzed the structure and stability of archetypal chalcogen-bonded model complexes D2Ch⋅⋅⋅A− (Ch = O, S, Se, Te; D, A = F, Cl, Br) using relativistic density functional theory at ZORA-M06/QZ4P. Our purpose is twofold: (i) to compute accurate trends in chalcogen-bond strength based on a set of consistent data; and (ii) to rationalize these trends in terms of detailed analyses of the bonding mechanism based on quantitative Kohn-Sham molecular orbital (KS-MO) theory in combination with a canonical energy decomposition analysis (EDA). At odds with the commonly accepted view of chalcogen bonding as a predominantly electrostatic phenomenon, we find that chalcogen bonds, just as hydrogen and halogen bonds, have a significant covalent character stemming from strong HOMO−LUMO interactions. Besides providing significantly to the bond strength, these orbital interactions are also manifested by the structural distortions they induce as well as the associated charge transfer from A− to D2Ch.-
Idioma: dc.languageen-
Publicador: dc.publisherWiley-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceChemistryOpen-
Palavras-chave: dc.subjectActivation strain model-
Palavras-chave: dc.subjectChalcogen bonding-
Palavras-chave: dc.subjectDensity functional calculations-
Palavras-chave: dc.subjectEnergy decomposition analysis-
Palavras-chave: dc.subjectNoncovalent interactions-
Título: dc.titleA quantitative molecular orbital perspective of the chalcogen bond-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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