CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
Modeling of structure and vibration spectra for sulphur-containing compounds. Methylmercaptan and ethylmercaptan
Read | Modeling of structure and vibration spectra for sulphur-containing compounds. Methylmercaptan and ethylmercaptan // Caspian journal : management and high technologies. — 2009. — №2. — pp. 60-67. |
The article describes the methods of accounting of anharmonic resonances in structural dynamic models of oxygen-containing substituted compounds on the example of methylmercaptan and ethylmercaptan. Calculations of spectra are taken in anharmonic approximation of the molecular vibrations theory by ab initio method DFT/B3LYP with bases from 6-31G (d) to 6-311G++ (d,p).
Key words: oxodiazole and thiadiazole,molecular modeling,ab initio methods,DFT,vibrational spectra,IR-spectra.,methylmercaptan