研究各种形式谷氨酰胺的DFT分析

BULLETIN of the L.N. Gumilyov Eurasian National University. Chemistry. Geography. Ecology Series Pub Date : 2023-01-01 DOI:10.32523/2616-6771-2023-142-1-29-35

B. Ganiev, U. Mardonov, Z. Ashurov

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摘要

本文介绍了用量子化学计算方法对不同形式谷氨酰胺的电子结构和配位性质、边界分子轨道和全局反应性描述符进行dft分析的结果。对于谷氨酰胺，采用DFT/B3LYP程序计算MEP，构建基6- 311g++ (d,p)和分子表面静电势

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STUDYING DFT ANALYSIS OF VARIOUS FORMS OF GLUTAMINE

This paper presents the results of DFTanalysis 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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BULLETIN of the L.N. Gumilyov Eurasian National University. Chemistry. Geography. Ecology Series

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