Please use this identifier to cite or link to this item: https://repositorio.ufrn.br/jspui/handle/123456789/29210
Title: Relation between bond order and delocalization index of QTAIM
Authors: Firme, Caio Lima
Antunes, Octávio Augusto Ceva
Esteves, Pierre Mothé
Keywords: Bond order;Delocalization index;QTAIM
Issue Date: 22-Jan-2009
Publisher: Elsevier
Citation: 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.
Portuguese Abstract: 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
Appears in Collections:IQ - Artigos publicados em periódicos

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