A graph theory method for determining the basis of homodesmic reactions for acyclic chemical compounds

详细

One of the techniques for theoretically determining enthalpies of formation of organic compounds is the method of homodesmic reactions. In this work, a graph theory interpretation of acyclic chemical compounds was presented, and an algorithm for constructing a basis of homodesmic reactions was developed, which makes it possible to use a homodesmic approach to calculating the enthalpy of formation. Using the developed algorithm was exemplified by building the basis of homodesmic reactions for the butyramide molecule.