The assignment of the bands in IR spectra of aqueous solutions of glycine on the basis of quantum-chemical calculations

Authors

  • Elena V. Butyrskaya doctor of chemical sciences, professor of department of analytical chemistry of chemical faculty of Voronezh State University, Voronezh, е-mail: bev5105@yandex.ru
  • Ludmila S. Nechaeva candidate of chemical sciences, research associate of department of analytical chemistry chemical faculty of Voronezh State University, Voronezh
  • Vladimir A. Shaposhnik doctor of chemical sciences, professor of department of analytical chemistry of chemical faculty of Voronezh State University, Voronezh
  • Ekaterina I. Drozdova 4th year student faculty of applied mathematics, informatics and mechanics of Voronezh State University, Voronezh

Keywords:

IR spectrum, amino acid, glycine, standardless structural-group analysis, quantumchemical simulation, Gaussian03.

Abstract

Quantum-chemical calculations of IR spectra of aqueous solutions of glycine in the zwitterionic,
cation and anion forms is made by using the program Gaussian03 method MP2 in the basis 6-31G+(d).
Account of the environment carried out by using the model solvation of polarization continuum Tomasi.
Detailed assignment of IR bands carried out on the basis of research waveform corresponding to a certain
frequency the program GaussView and calculated amplitudes of atomic vibrations.

Downloads

Download data is not yet available.

References

Downloads

Published

2019-11-25

Issue

Vol. 12 No. 4 (2012): Sorbtsionnye i Khromatograficheskie Protsessy

Section

Статьи

How to Cite

The assignment of the bands in IR spectra of aqueous solutions of glycine on the basis of quantum-chemical calculations. (2019). Sorbtsionnye I Khromatograficheskie Protsessy, 12(4). https://journals.vsu.ru/sorpchrom/article/view/1832

Most read articles by the same author(s)

1 2 3 > >>