Abstract
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.
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Original Russian Text © S.L. Khursan, A.S. Ismagilova, S.I. Spivak, 2017, published in Doklady Akademii Nauk, 2017, Vol. 474, No. 4, pp. 454–457.
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Khursan, S.L., Ismagilova, A.S. & Spivak, S.I. A graph theory method for determining the basis of homodesmic reactions for acyclic chemical compounds. Dokl Phys Chem 474, 99–102 (2017). https://doi.org/10.1134/S0012501617060033
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DOI: https://doi.org/10.1134/S0012501617060033