Development and automation of the algorithm for determining the enthalpy of formation for organic compounds

Author:

Akhmetyanova A I

Abstract

Abstract The best solution for the development of chemical and technical processes is possible if there is reliable information on the physicochemical and thermodynamic properties of chemical compounds only. An urgent task is the development of universal theoretical methods for calculating and predicting the properties of chemical compounds, which make it possible to independently assess the energy content of a substance, identify incorrect data and, ultimately, reliably determine the thermal effects of chemical reactions, which is important for the development of technological regulations and conscious control of chemical processes. The work is devoted to the description of the mathematical apparatus for constructing the basis of homodesmic reactions on the example of cyclic compounds.

Publisher

IOP Publishing

Subject

General Physics and Astronomy

Reference20 articles.

1. A graph theory method for determining the basis of homodesmic reactions for acyclic chemical compounds;Khursan;Doklady Physical Chemistry,2017

2. Construction of homodesmic reactions and calculation of the enthalpy of formation of organic compounds;Akhmerov,2015

3. Energy characteristics of organic compounds;Akhmerov,2015

Cited by 1 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Description of Next-Generation Software and a Historical Overview of the Rise of the Homodesmic Approach;2022 4th International Conference on Control Systems, Mathematical Modeling, Automation and Energy Efficiency (SUMMA);2022-11-09

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