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

International Scientific-Technical Conference on Innovative Engineering Technologies, Equipment and Materials 2018

材料科学;工业技术（总论）

Shaikhullina, R.M.^1 ; Hrapkovsky, G.M.^2 ; Shaikhullina, M.M.^3

NaberezhnyeChelny Institute of Kazan, Federal University, 68/19 Pr.Myra, Naberezhnye Chelny

423810, Russia^1

Kazan State Technological University, K. Marx St. 68, Kazan

420015, Russia^2

Institute of Physics, Kazan Federal University, Kremlevskaya St. 16, Kazan

420111, Russia^3

关键词: Aliphatic nitro compounds;    B3LYP density functional;    Basis sets;    Long waves;    N-propyl;    Nitrogen atom;    Oscillation frequency;    Quantum chemical calculations;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/570/1/012091/pdf
DOI  :  10.1088/1757-899X/570/1/012091

来源: IOP

【 摘 要 】

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.