The development of new types of organic fertilizers is currently a pressing area, as it allows for increased crop yields and reduced agricultural costs. In this regard, innovative approaches to developing a product line based on various bioresources are actively being pursued as part of the national project «Technological Support for the Bioeconomy». The success of devel-oped technological solutions can be ensured by applying modeling methods at the efficiency prediction stage for solving a specific problem. The aim of this study is to conduct quantum-chemical modeling of organic bioresources to predict their efficiency and effectiveness for sowing wheat grain. The object of this study was potassium humate – organic potassium salts of humic acids ob-tained from natural raw materials (peat, brown coal, sapropel). Quantum-chemical calculations were performed using the Gaussian 16 software package. This served as the basis for studying the possible molecular interactions of potassium humate, humic acid, and gluten proteins, using wheat grain gliadin as an example, as well as some of their combinations. Parameters such as the localization of the HOMO and LUMO molecular orbitals and the HOMO-LUMO energy gap were evaluated. The study results demonstrate that the optimal HOMO-LUMO energy gap for humic acids/gliadin is 6.372 eV, which is characteristic of the molecule's high kinetic stability. The obtained data will be useful for the further development of new forms of organic fertilizers based on renewable bioresources for adjusting the sowing properties of grain crops.
Author Biography
Fan Yang, South Ural State University, Chelyabinsk
Post-graduate student at the Department of Food and Biotechnologies
