Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/48861
Título: The pnictogen bond: a quantitative molecular orbital picture
Palavras-chave: Pnictogen bonds
KS-MO
Kohn-Sham molecular orbital theory
Energy decomposition analysis (EDA)
Voronoi deformation density (VDD)
Data do documento: 4-Jun-2021
Editor: Royal Society of Chemistry (RSC)
Citação: SANTOS, L. de A. et al. The pnictogen bond: a quantitative molecular orbital picture. Physical Chemistry Chemical Physics, [S.l.], v. 23, p. 13842-13852, June 2021. DOI: 10.1039/D1CP01571K.
Resumo: We 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.
URI: http://repositorio.ufla.br/jspui/handle/1/48861
Aparece nas coleções:DQI - Artigos publicados em periódicos

Arquivos associados a este item:
Arquivo Descrição TamanhoFormato 
ARTIGO_In silico studies of potential selective inhibitors of thymidylate kinase from Variola virus.pdf4,43 MBAdobe PDFVisualizar/Abrir


Este item está licenciada sob uma Licença Creative Commons Creative Commons