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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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| File | Description | Size | Format | |
|---|---|---|---|---|
| RelationBondOrderDelocalizationQTAIM_Firme_2009.pdf | 285,3 kB | Adobe PDF |  View/Open |
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