Abstract:
This study reports the incorporation of recently proposed formalism for the detection and localization of multicenter bonding in molecules, the so-called generalized population analysis, into the framework of the atoms in molecules (AIM) theory. The reliability of this new approach is tested by direct numerical comparison of the values of multicenter bond indices derived from both the original and the AIM-generalized forms of the population analysis.
Registro:
Documento: |
Artículo
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Título: | Multicenter bonding within the AIM theory |
Autor: | Bochicchio, R.; Ponec, R.; Torre, A.; Lain, L. |
Filiación: | Departamento de Fisica, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria 1428, Buenos Aires, Argentina Inst. of Chem. Process Fundamentals, Czech Academy of Sciences, Prague 6, Suchdol 2, 16502, Czech Republic Departamento de Quimica Fisica, Facultad de Ciencias, Universidad del Pais Vasco, Apdo. 644, E-48080, Bilbao, Spain
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Palabras clave: | AIM theory; Chemical bonding; Multicenter bonds |
Año: | 2001
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Volumen: | 105
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Número: | 4-5
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Página de inicio: | 292
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Página de fin: | 298
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DOI: |
http://dx.doi.org/10.1007/s002140000236 |
Título revista: | Theoretical Chemistry Accounts
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Título revista abreviado: | Theor. Chem. Acc.
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ISSN: | 1432881X
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v105_n4-5_p292_Bochicchio |
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Citas:
---------- APA ----------
Bochicchio, R., Ponec, R., Torre, A. & Lain, L.
(2001)
. Multicenter bonding within the AIM theory. Theoretical Chemistry Accounts, 105(4-5), 292-298.
http://dx.doi.org/10.1007/s002140000236---------- CHICAGO ----------
Bochicchio, R., Ponec, R., Torre, A., Lain, L.
"Multicenter bonding within the AIM theory"
. Theoretical Chemistry Accounts 105, no. 4-5
(2001) : 292-298.
http://dx.doi.org/10.1007/s002140000236---------- MLA ----------
Bochicchio, R., Ponec, R., Torre, A., Lain, L.
"Multicenter bonding within the AIM theory"
. Theoretical Chemistry Accounts, vol. 105, no. 4-5, 2001, pp. 292-298.
http://dx.doi.org/10.1007/s002140000236---------- VANCOUVER ----------
Bochicchio, R., Ponec, R., Torre, A., Lain, L. Multicenter bonding within the AIM theory. Theor. Chem. Acc. 2001;105(4-5):292-298.
http://dx.doi.org/10.1007/s002140000236