The pnictogen bond: a quantitative molecular orbital picture

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorSantos, Lucas de Azevedo-
Autor(es): dc.creatorHamlin, Trevor A.-
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorBickelhaupt, F. Matthias-
Data de aceite: dc.date.accessioned2026-02-09T12:36:43Z-
Data de disponibilização: dc.date.available2026-02-09T12:36:43Z-
Data de envio: dc.date.issued2022-01-14-
Data de envio: dc.date.issued2022-01-14-
Data de envio: dc.date.issued2021-06-04-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/48861-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1164780-
Descrição: dc.descriptionWe have analyzed the structure and stability of archetypal pnictogen-bonded model complexes D3Pn⋯A− (Pn = N, P, As, Sb; D, A = F, Cl, Br) using state-of-the-art relativistic density functional calculations at the ZORA-M06/QZ4P level. We have accomplished two tasks: (i) to compute accurate trends in pnictogen-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) and Voronoi deformation density (VDD) analyses of the charge distribution. We have found that pnictogen bonds have a significant covalent character stemming from strong HOMO–LUMO interactions between the lone pair of A− and σ* of D3Pn. As such, the underlying mechanism of the pnictogen bond is similar to that of hydrogen, halogen, and chalcogen bonds.-
Formato: dc.formatapplication/pdf-
Idioma: dc.languageen-
Publicador: dc.publisherRoyal Society of Chemistry (RSC)-
Direitos: dc.rightsAttribution 4.0 International-
Direitos: dc.rightsAttribution 4.0 International-
Direitos: dc.rightsacesso aberto-
Direitos: dc.rightshttp://creativecommons.org/licenses/by/4.0/-
Direitos: dc.rightshttp://creativecommons.org/licenses/by/4.0/-
???dc.source???: dc.sourcePhysical Chemistry Chemical Physics-
Palavras-chave: dc.subjectPnictogen bonds-
Palavras-chave: dc.subjectKS-MO-
Palavras-chave: dc.subjectKohn-Sham molecular orbital theory-
Palavras-chave: dc.subjectEnergy decomposition analysis (EDA)-
Palavras-chave: dc.subjectVoronoi deformation density (VDD)-
Título: dc.titleThe pnictogen bond: a quantitative molecular orbital picture-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

Não existem arquivos associados a este item.