Quantum-chemical calculation of magnesium(II) compound with tryptophan: synthesis, structure, properties
D.V. Bespalov, O.A. Golovanova
Omsk State University named after F.M. Dostoevsky
DOI: 10.26456/pcascnn/2024.16.448
Original article
Abstract: The synthesis of magnesium compound with tryptophan was carried out. The ratio of magnesium and amino acid in the obtained compound was determined by complexometric titration and formol titration according to the Serensen method. The infrared spectra of the synthesized compound measured in the range of 500-4000 cm-1 are presented. The compound was analyzed by X- ray diffraction method. The diffractograms of the investigated compound are presented. The volume and unit cell parameters by dichotomy method, interplanar distances, average particle size by Selyakov-Scherrer method, Miller indices were calculated for the obtained compounds. A model of magnesium tryptophanate compound was constructed using quantum-chemical methods: Hartree-Fock and density functional (B3LYP) in the 6-31G(d,p) basis. The energy minimized, the normal vibrational frequencies of the infrared spectrum of the model infrared spectrum of the investigated compound were calculated. The calculated and experimental infrared spectra of the investigated compound were analyzed. The obtained data contribute to the development of the science of complex compounds, improvement of methods of synthesis of compounds of a given composition. The possibility of further use of such compounds as drugs is also discussed.
Keywords: synthesis, amino acids, magnesium complexes, tryptophan, density functional method, molecular simulation
- Dmitry V. Bespalov – Lecturer, Department of Inorganic Chemistry, Omsk State University named after F.M. Dostoevsky
- Olga A. Golovanova – Dr. Sc., Professor, Head of the Department of Inorganic Chemistry, Omsk State University named after F.M. Dostoevsky
Reference:
Bespalov, D.V. Quantum-chemical calculation of magnesium(II) compound with tryptophan: synthesis, structure, properties / D.V. Bespalov, O.A. Golovanova // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2024. — I. 16. — P. 448-456. DOI: 10.26456/pcascnn/2024.16.448. (In Russian).
Full article (in Russian): download PDF file
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