Relation between bond order and delocalization index of QTAIM

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...

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Principais autores: Firme, Caio Lima, Antunes, Octávio Augusto Ceva, Esteves, Pierre Mothé
Formato: article
Idioma:English
Publicado em: Elsevier
Assuntos:
Bond order
Delocalization index
QTAIM
Endereço do item:https://repositorio.ufrn.br/jspui/handle/123456789/29210
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spelling ri-123456789-292102023-02-01T20:24:30Z Relation between bond order and delocalization index of QTAIM Firme, Caio Lima Antunes, Octávio Augusto Ceva Esteves, Pierre Mothé Bond order Delocalization index QTAIM 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. 2020-06-10T03:19:20Z 2020-06-10T03:19:20Z 2009-01-22 article 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. 0009-2614 https://repositorio.ufrn.br/jspui/handle/123456789/29210 10.1016/j.cplett.2008.12.004 en Elsevier
institution Repositório Institucional
collection RI - UFRN
language English
topic Bond order
Delocalization index
QTAIM
spellingShingle Bond order
Delocalization index
QTAIM
Firme, Caio Lima
Antunes, Octávio Augusto Ceva
Esteves, Pierre Mothé
Relation between bond order and delocalization index of QTAIM
description 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.
format article
author Firme, Caio Lima
Antunes, Octávio Augusto Ceva
Esteves, Pierre Mothé
author_facet Firme, Caio Lima
Antunes, Octávio Augusto Ceva
Esteves, Pierre Mothé
author_sort Firme, Caio Lima
title Relation between bond order and delocalization index of QTAIM
title_short Relation between bond order and delocalization index of QTAIM
title_full Relation between bond order and delocalization index of QTAIM
title_fullStr Relation between bond order and delocalization index of QTAIM
title_full_unstemmed Relation between bond order and delocalization index of QTAIM
title_sort relation between bond order and delocalization index of qtaim
publisher Elsevier
publishDate 2020
url https://repositorio.ufrn.br/jspui/handle/123456789/29210
work_keys_str_mv AT firmecaiolima relationbetweenbondorderanddelocalizationindexofqtaim
AT antunesoctavioaugustoceva relationbetweenbondorderanddelocalizationindexofqtaim
AT estevespierremothe relationbetweenbondorderanddelocalizationindexofqtaim
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