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PresentationsMathematical modeling of the basis of homodesmic reactions of chemical compoundsBashkir State University, Russia, 450076, Ufa, str. Zaki Validi 32, 89649575980, ai-albina@mail.ru Bashkir State University, Russia, 450076, Ufa, str. Zaki Validi 32, 89273033355, ismagilovaas@rambler.ru Ufa State Petroleum Technical University, Russia, 450076, Ufa, str. Kosmonavtov 1, 89173709852, fairusa85@mail.ru Bashkir State University, Russia, 450076, Ufa, str. Zaki Validi 32, 89659465256, aaazat@list.ru This publication was prepared with the financial support of the Russian Federal Property Fund (Grant No. 18-07-00584 A).
The result of the study is the mathematical and software problems of determining the basis of homodesmic reactions (GDR) for cyclic chemical compounds. The determination of the basis of the GDR allows independent evaluations, verification of the reproducibility of the calculated value, screening out inaccurate data, and, ultimately, increasing the reliability of the theoretical determination of energy characteristics.
Previously, the authors developed mathematical and software for acyclic compounds [1]. In [2], software was described for evaluating the energy characteristics of cyclic chemical compounds.
A chemical compound can be graphically represented as a molecular graph. The graph, in turn, is uniquely described by the adjacency matrix of the vertices. The program analyzes the group composition, the adjacency matrix of the graph vertices at the time the user selects a connection from the database, and calculates all possible combinations of thermochemical groups [2]. Accounting for balance ratios allows you to write the basis of the GDR.
Currently, the authors have expanded the database, developed an algorithm for calculating the energy of voltage of cycles in organic compounds of various classes, identified and analyzed the dependence of the influence of structural features on the energy of compounds, as well as poorly substantiated experimental data.
Literature
1. 1. Khursan S.L., et al.. A graph theory method for determining the basis of homodesmic reactions for acyclic chemical compounds // Doklady Physical Chemistry, 2017. T. 474. № 2. P. 99-102.
2. Ziganshina F.T., et al. Graph-theoretic method for determining homodesmic reactions for cyclic chemical compounds // Control Systems and Information Technologies, 2018. V. 74. No. 4. P. 72-77.
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