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Ponec, R.; Roithová, J.; Gironés, X.; Lain, L.; Torre, A.; Bochicchio, R. "On the nature of C-Li bonding in lithiated hydrocarbons and lithiocarbons" (2002) Journal of Physical Chemistry A. 106(6):1019-1025
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Abstract:

The nature of C-Li bonding in CH 3 Li and CLi 6 was reconsidered using two recently proposed new methodologies, namely the AIM generalized population analysis and Fermi hole analysis. The calculations were performed at HF level of the theory using 6-311G** basis sets. The main issue was the realistic estimation of the polarity of C-Li bonds. The analysis confirms that C-Li bonds in CH 3 Li are predominantly ionic but some slight modifications of the contemporary picture of bonding in CLi 6 is proposed.

Registro:

Documento: Artículo
Título:On the nature of C-Li bonding in lithiated hydrocarbons and lithiocarbons
Autor:Ponec, R.; Roithová, J.; Gironés, X.; Lain, L.; Torre, A.; Bochicchio, R.
Filiación:Institute of Chemical Process Fundamentals, Czech Academy of Sciences, Suchdol 2, Prague 6 165 02, Czech Republic
Institute of Computational Chemistry, University of Girona, Campus Montilivi, 17071, Girona, Catalonia, Spain
Departamento de Química Fisica, Facultad de Ciencias, Universidad del Pais Vasco, Apdo 644-E-48080, Bilbao, Spain
Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria 1428, Buenos Aires, Argentina
Palabras clave:Fermi hole analysis; Chemical bonds; Fermi level; Lithium compounds; Molecular structure; Hydrocarbons
Año:2002
Volumen:106
Número:6
Página de inicio:1019
Página de fin:1025
DOI: http://dx.doi.org/10.1021/jp012256c
Título revista:Journal of Physical Chemistry A
Título revista abreviado:J Phys Chem A
ISSN:10895639
CODEN:JPCAF
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v106_n6_p1019_Ponec

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Citas:

---------- APA ----------
Ponec, R., Roithová, J., Gironés, X., Lain, L., Torre, A. & Bochicchio, R. (2002) . On the nature of C-Li bonding in lithiated hydrocarbons and lithiocarbons. Journal of Physical Chemistry A, 106(6), 1019-1025.
http://dx.doi.org/10.1021/jp012256c
---------- CHICAGO ----------
Ponec, R., Roithová, J., Gironés, X., Lain, L., Torre, A., Bochicchio, R. "On the nature of C-Li bonding in lithiated hydrocarbons and lithiocarbons" . Journal of Physical Chemistry A 106, no. 6 (2002) : 1019-1025.
http://dx.doi.org/10.1021/jp012256c
---------- MLA ----------
Ponec, R., Roithová, J., Gironés, X., Lain, L., Torre, A., Bochicchio, R. "On the nature of C-Li bonding in lithiated hydrocarbons and lithiocarbons" . Journal of Physical Chemistry A, vol. 106, no. 6, 2002, pp. 1019-1025.
http://dx.doi.org/10.1021/jp012256c
---------- VANCOUVER ----------
Ponec, R., Roithová, J., Gironés, X., Lain, L., Torre, A., Bochicchio, R. On the nature of C-Li bonding in lithiated hydrocarbons and lithiocarbons. J Phys Chem A. 2002;106(6):1019-1025.
http://dx.doi.org/10.1021/jp012256c