Author:
Shaikhullina R M,Hrapkovsky G M,Shaikhullina M M
Abstract
Abstract
The data of theoretical analysis of vibrational spectra in the long-wave range of different isomers of methyl nitrite, methyl, ethyl, n-propyl nitrate, as well as the electron density distribution obtained within the B3LYP Density Functional Theory method with the 6 - 31G(d) basis set are presented. The cluster analysis of charge distribution on carbon, oxygen, nitrogen atoms and torsion oscillation frequencies in the range of 10-400 cm-1 is carried out.
Reference11 articles.
1. Structure and vibrational spectra of mononitroalkanes;Shlyapochnikov;Izv. An.Ser.Chem.,2002
2. Vibrational spectra and structure of the cis and trans conformers of methyl nitrite: an ab initio MO study;Da Silva;Journal of Molecular Structure,1996
3. Quantum chemical study of molecular structure and vibrational spectra of methylnitrite;Shaihullina;Butlerov communications,2010
4. Quantum-chemical study of the molecular structure and vibrational spectra of methyl nitrate and ethyl nitrate;Shaihullina;Butlerov communications,2015
5. Studies on the molecular structures, vibrational spectra and thermodynamic properties of organic nitrates using density functional theory and ab initio methods;Gong;Journal of Molecular Structure (Theochem),2001