Comparison of MP2 and DFT methods for calculating structure and IR spectra using the example of magnesium compounds with amino acids
https://doi.org/10.34680/2076-8052.2024.3(137).416-424
Abstract
Structural models of magnesium compounds with valine and glycine have been constructed. MP2 and DFT (B3LYP functional) methods in the 6-31G(d) basis were used for the construction. The frequencies of normal oscillations in the IR spectrum of the models have been calculated. Comparison of the calculated IR spectra with each other and with the spectra of the synthesised compounds is shown. Conclusions about the structure of the compounds are drawn. The obtained data on coordination of magnesium compounds with amino acids can help to establish the structure of their complexes.
About the Authors
D. V. Bespalov
Dostoevsky Omsk State University
Russian Federation
Russian Federation
Omsk
O. A. Golovanova
Dostoevsky Omsk State University
Russian Federation
Russian Federation
Omsk
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Review
For citations:
Bespalov D.V., Golovanova O.A. Comparison of MP2 and DFT methods for calculating structure and IR spectra using the example of magnesium compounds with amino acids. Title in english. 2024;(3(137)):416-424. (In Russ.) https://doi.org/10.34680/2076-8052.2024.3(137).416-424
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