DFT simulations, FT-IR, FT-Raman, and Ft-NMR spectra of 4-(4-Chlorophenyl)-1 H-imidazole molecules [Text] / Y. Erdogdu [и др.] // Оптика и спектроскопия. - 2012. - Т. 113, № 1. - С. 26-34 : граф., ил., табл. - Библиогр.: с. 34 (49 назв.) . - ISSN 0030-4034
Рубрики: Физика Спектроскопия Кл.слова (ненормированные): волновые числа -- имидазол -- колебательные спектры -- функционал плотности Аннотация: The FT-IR, FT-Raman, and Ft-NMR spectra of 4- (4-Chlorophenyl) -1H-imidazole (4-CIPI) was recorded and analyzed. Density functional method has been used to compute optimized geometry, vibrational wavenumbers and NMR spectra of the 40CIPI. Only one tautomeric form was found most stable by using B3LYP functional with the 6-311++G (d, p) as basis sets. The detailed interpretation of the vibrational spectra was carried out with the aid of total energy distribution (TED) following the scaled quantum mechanical force field methodology. Доп.точки доступа: Erdogdu, Y.; Gulluoglu, M. T.; Yurdakul, S.; Dereli, O. Имеются экземпляры в отделах: всего 1 : ч.з. (1) Свободны: ч.з. (1) |