Determination of the Standard Enthalpy of Formation for Organic Compound 3,3- Dimethyloxetane by the Homodesmotic Method

The work is devoted to the development of a graph-theoretic approach to modeling homodesmotic reactions to calculate the standard enthalpy of formation of organic compounds. The method of homodesmotic reactions (HDR) is based on the decomposition of the compound under study into internal thermochemical groups. The number of such combinations depends on the number of internal groups included in the organic compound. The set of all independent reactions constitutes the basis of the GDR. Having obtained different estimates of the standard enthalpy of formation of an organic compound for each GDR, one can judge the reliability of experimental data from various sources. 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 3,3-dimethyloxetane molecule is given.