Calculation of the Standard Enthalpy of Formation of Organic Compound by the Homodesmotic Method

This work is devoted to the construction of homodesmotically reactions of cyclic organic compounds and the determination of the standard enthalpy of formation. A graph-theoretic algorithm has been developed for constructing a basic set of homodesmotic reactions of organic compounds. The authors propose a software implementation of the developed algorithm. The analysis of the basic set of homodesmotic reactions for an organic compound makes it possible to increase the reliability of the theoretical determination of the standard enthalpy of formation. In this paper, the basis of homodesmotic reactions for cyclopentanone is constructed and the standard enthalpy of formation is calculated.