STUDYING DFT ANALYSIS OF VARIOUS FORMS OF GLUTAMINE


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Authors

DOI:

https://doi.org/10.32523/2616-6771-2023-142-1-31-36

Keywords:

density functional theory, zwitterion, molecule, charge, structure, quantum-chemical calculations, molecular electrostatic potential

Abstract

This paper presents the results of DFT analysis and electron-structural and coordination properties, boundary molecular orbitals and descriptors of global reactivity of various forms of glutamine, using quantum-chemical calculation. For glutamine, the MEP was calculated using the DFT/B3LYP program, the basis 6-311G++(d,p) and the surface of the molecular electrostatic potential was constructed.

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Published

2023-03-31

Issue

Vol. 142 No. 1 (2023)

Section

Статьи

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Copyright (c) 2023 BULLETIN of the L.N. Gumilyov Eurasian National University. Chemistry. Geography. Ecology Series

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This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.