Application of spectral graph theory on the enthalpy change of formation of acyclic saturated ketones

Abstract

© 2018 The Korean Physical Society. All rights reserved. The dependence of the enthalpy change of formation of saturated acyclic ketones on molecular structure (the number of carbon atoms, the position of the carbonyl group, and the branching of the molecules) was investigated. For this purpose, a simple computational model, the parameterization of which is based on spectral graph theory, was developed. It was found that the major part of the enthalpy change of formation is determined by molecular size, whereas the fine structure of the enthalpy change of formation is determined by the branching of the molecule and the position of the carbonyl group. The developed model proved itself very useful for such investigations. The model is simple and practical, and the agreement between the experimental and calculated enthalpy changes of formation is very good, with an average relative error of 0.7 %.