Abstract
This paper describes software for constructing homodesmic reactions using the cyclic compound cyclobutene as an example. 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 formation enthalpy. The main stages of constructing a program that implements an algorithm for determining the basis of the GDR for cyclic organic compounds are described. For clarity of the developed algorithm, the present paper gives an example of constructing a basis for homodesmic reactions, a graph, and an adjacency matrix for a cyclobutene molecule.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
