Abstract:
This work proposes the use of the mathematical concepts of similarity and distance in metric spaces to relate the covalency and ionicity indices of chemical bondings. Numerical results arising from the Bray-Curtis and divergence measures are reported and discussed in selected molecules. The procedure opens new possibilities to define and to relate complementary quantities. © 2007.
Registro:
Documento: |
Artículo
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Título: | Covalent bond indices and ionicities from similarity measures |
Autor: | Alcoba, D.R.; Bochicchio, R.C.; Lain, L.; Torre, A. |
Filiación: | Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, Apdo, 644, E-48080 Bilbao, Spain
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Palabras clave: | Covalent bonds; Molecular dynamics; Numerical analysis; Bray-Curtis; Covalency; Ionicity; Metric spaces; Ionic strength |
Año: | 2007
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Volumen: | 442
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Número: | 1-3
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Página de inicio: | 157
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Página de fin: | 163
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DOI: |
http://dx.doi.org/10.1016/j.cplett.2007.05.068 |
Título revista: | Chemical Physics Letters
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Título revista abreviado: | Chem. Phys. Lett.
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ISSN: | 00092614
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CODEN: | CHPLB
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v442_n1-3_p157_Alcoba |
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Citas:
---------- APA ----------
Alcoba, D.R., Bochicchio, R.C., Lain, L. & Torre, A.
(2007)
. Covalent bond indices and ionicities from similarity measures. Chemical Physics Letters, 442(1-3), 157-163.
http://dx.doi.org/10.1016/j.cplett.2007.05.068---------- CHICAGO ----------
Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A.
"Covalent bond indices and ionicities from similarity measures"
. Chemical Physics Letters 442, no. 1-3
(2007) : 157-163.
http://dx.doi.org/10.1016/j.cplett.2007.05.068---------- MLA ----------
Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A.
"Covalent bond indices and ionicities from similarity measures"
. Chemical Physics Letters, vol. 442, no. 1-3, 2007, pp. 157-163.
http://dx.doi.org/10.1016/j.cplett.2007.05.068---------- VANCOUVER ----------
Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A. Covalent bond indices and ionicities from similarity measures. Chem. Phys. Lett. 2007;442(1-3):157-163.
http://dx.doi.org/10.1016/j.cplett.2007.05.068