Quantum chemical calculations of the vibrational spectrum of aliphatic nitro compounds. Cluster analysis of torsion oscillations

Abstract

© 2019 IOP Publishing Ltd. All rights reserved. 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.