Quantum-chemical calculation of zinc (II) compound with histidine: synthesis, structure, and properties
D.V. Bespalov, O.A. Golovanova
Omsk State University named after F.M. Dostoevsky
DOI: 10.26456/pcascnn/2025.17.353
Original article
Abstract: The zinc coordination compound was synthesized with histidine. Complexometric and formolic titration methods were used in the study. This allowed to establish molar ratios in the complex, which was 1:2. Infrared spectroscopy confirmed the formation of coordination bonds. Infrared spectra of the synthesized compound measured in the range of 500-4000 cm-1 are given. For quantum chemical modeling, Hartree-Fock, and density functional methods were used in the B3LYP functional basis 6-31G (d, p). This made it possible to build and optimize the structure of the zinc histidinate complex, calculate its thermodynamic characteristics and infrared spectrum. Comparison of experimental and theoretical infrared spectra confirmed the adequacy of calculations of the density functional method for such systems. Using the X-ray phase analysis method, it was possible to calculate Miller indices and zinc histidinate unit cell parameters. For this, the dichotomy method was used. The average crystallite size is determined using the Selyakov-Scherrer method. The results of the study contribute to the understanding of zinc complexation mechanisms in biosystems. These studies are promising for the development of metabolic correction drugs and the prevention of pathologies caused by formation, including nanostructures.
Keywords: synthesis, amino acids, zinc complexes, histidine, density functional theory, 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
For citation:
Bespalov D.V., Golovanova O.A. Kvantovo-khimicheskij raschyot soedineniya tsinka(II) s gistidinom: sintez, stroenie i svojstva [Quantum-chemical calculation of zinc (II) compound with histidine: synthesis, structure, and properties], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2025, issue 17, pp. 353-361. DOI: 10.26456/pcascnn/2025.17.353. ⎘
Full article (in Russian): download PDF file
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