Relation between bond order and delocalization index of QTAIM

Use este identificador para citar ou linkar para este item: https://repositorio.ufrn.br/handle/123456789/29210

Título:	Relation between bond order and delocalization index of QTAIM
Autor(es):	Firme, Caio Lima Antunes, Octávio Augusto Ceva Esteves, Pierre Mothé
Palavras-chave:	Bond order;Delocalization index;QTAIM
Data do documento:	22-Jan-2009
Editor:	Elsevier
Referência:	FIRME, Caio Lima; ANTUNES, Octávio Augusto Ceva; ESTEVES, Pierre Mothé. Relation between bond order and delocalization index of QTAIM. Chemical Physics Letters, [s. l.], v. 468, n. 4-6, p. 129-133, 22 jan. 2009. ISSN 0009-2614. DOI https://doi.org/10.1016/j.cplett.2008.12.004. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0009261408016291#!. Acesso em: 09 jun. 2020.
Resumo:	The formal bond order is half the difference between the number of bonding and anti-bonding electrons. The relation between delocalization index (DI) from QTAIM and formal bond order is linear for CC, NN, GeGe, C–Si, C–Ge and CN bonds. The electronegativity is closely related with the correspondence between the DI and the formal bond order for the CC, NN and GeGe bonds. By using the electronegativity of C, N and Ge atoms, it was obtained a general relation between the formal bond order and the DI for CC, NN and GeGe atomic pairs.
URI:	https://repositorio.ufrn.br/jspui/handle/123456789/29210
ISSN:	0009-2614
Aparece nas coleções:	IQ - Artigos publicados em periódicos

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