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Abstract:

The population analysis of higher order densities previously described by us and other investigators, has been applied to the description of 1,5-X2B3H3(X = N, CH, P, SiH, BH-) members of the closo-borane family. The calculated results, obtained at the SCF level, suggest the presence of three-center nonclassical bonds in the majority of systems studied. The good agreement between our results and those obtained from more sophisticated methods make this procedure a suitable and simple tool for detecting and localizing three-center bonds. © 1999 John Wiley & Sons, Inc.

Registro:

Documento: Artículo
Título:Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach
Autor:Torre, A.; Lain, L.; Bochicchio, R.; Ponec, R.
Filiación:Departamento de Quimica Fisica, Facultad de Ciencias, Universidad del Pais Vasco, Bilbao, Spain
Departamento de Fisica, Fac. de Ciencias Exactas y Natuales, Ciudad Universitaria, Buenos Aires, Argentina
Inst. of Chem. Process Fundamentals, Czech Academy of Sciences, Prague 6-Suchdol, Czech Republic
Palabras clave:Density matrices; Multicenter bonds; Population analysis
Año:1999
Volumen:20
Número:10
Página de inicio:1085
Página de fin:1090
DOI: http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1085::AID-JCC10>3.0.CO;2-X
Título revista:Journal of Computational Chemistry
Título revista abreviado:J. Comput. Chem.
ISSN:01928651
CODEN:JCCHD
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v20_n10_p1085_Torre

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Citas:

---------- APA ----------
Torre, A., Lain, L., Bochicchio, R. & Ponec, R. (1999) . Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach. Journal of Computational Chemistry, 20(10), 1085-1090.
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1085::AID-JCC10>3.0.CO;2-X
---------- CHICAGO ----------
Torre, A., Lain, L., Bochicchio, R., Ponec, R. "Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach" . Journal of Computational Chemistry 20, no. 10 (1999) : 1085-1090.
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1085::AID-JCC10>3.0.CO;2-X
---------- MLA ----------
Torre, A., Lain, L., Bochicchio, R., Ponec, R. "Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach" . Journal of Computational Chemistry, vol. 20, no. 10, 1999, pp. 1085-1090.
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1085::AID-JCC10>3.0.CO;2-X
---------- VANCOUVER ----------
Torre, A., Lain, L., Bochicchio, R., Ponec, R. Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach. J. Comput. Chem. 1999;20(10):1085-1090.
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1085::AID-JCC10>3.0.CO;2-X