Open AccessQuantum chemical calculations of the vibrational spectrum of aliphatic nitro compounds. Cluster analysis of torsion oscillations
Author(s) -
R M Shaikhullina,
G. M. Hrapkovsky,
Milyausha Shaikhullina
Publication year - 2019
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/570/1/012091
Subject(s) - chemistry , torsion (gastropod) , nitro , basis set , vibrational spectrum , charge density , spectral line , cluster (spacecraft) , nitrogen , density functional theory , computational chemistry , analytical chemistry (journal) , molecule , atomic physics , molecular physics , physics , organic chemistry , alkyl , quantum mechanics , medicine , surgery , computer science , programming language
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.