Mathematical Modeling of Organic Compounds on the Example of the Cyclic Compound Cyclobutanecarbonitrile

This paper describes software for designing homodesmic reactions using the example of a cyclic compound of cyclobutanecarbonitrile. The homodesmic method showed high reliability of the theoretical prediction of the enthalpies of formation of various compounds. The program generates a set of independent homodesmic reactions for the test compound, which increases the reliability of the theoretical determination of the standard enthalpy of formation. The main stages of constructing a program that implements the algorithm for determining the GDR basis for cyclic organic compounds are described. For clarity of the developed algorithm, in this paper, an example of constructing the basis of homodesmic reactions, the graph and the adjacency matrix for the cyclobutanecarbonitrile molecule is given.