STUDYING DFT ANALYSIS OF VARIOUS FORMS OF GLUTAMINE
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DOI:
https://doi.org/10.32523/2616-6771-2023-142-1-31-36Keywords:
density functional theory, zwitterion, molecule, charge, structure, quantum-chemical calculations, molecular electrostatic potentialAbstract
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
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Copyright (c) 2023 BULLETIN of the L.N. Gumilyov Eurasian National University. Chemistry. Geography. Ecology Series
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
