The π charge distribution of borazine is obtained by an LCAO calculation, modifying slightly an approximation already applied to pyridine. A simple method is proposed for the comparison of the relation between the charge transfer as calculated in the NH and BH bonds with the experimental relation between the intensities of the corresponding absorption bands in the infrared spectrum. The influence of the π distribution over the σ skeleton must be considered in order to obtain a better agreement with experimental data. © 1966 Springer-Verlag.
Documento: | Artículo |
Título: | π Electronic distribution, charge transfer and intensities of infrared absorption bands in borazine |
Autor: | Giambiagi, M.; De Giambiagi, M.S.; Silberman, E. |
Filiación: | Dpto. de Física, Facultad de Ingeniería, Paseo Colón 850, Buenos Aires, Argentina Dpto. de Física, Facultad de Ciencias Exactas, Perú 222, Buenos Aires, Argentina |
Año: | 1966 |
Volumen: | 5 |
Número: | 5 |
Página de inicio: | 435 |
Página de fin: | 439 |
DOI: | http://dx.doi.org/10.1007/BF00527046 |
Título revista: | Theoretica Chimica Acta |
Título revista abreviado: | Theoret. Chim. Acta |
ISSN: | 00405744 |
Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00405744_v5_n5_p435_Giambiagi |