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

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Ana Gligorijević
Svetlana Marković
https://orcid.org/0000-0003-3483-3599
Izudin Redžepović
https://orcid.org/0000-0003-4956-0407
Boris Furtula
https://orcid.org/0000-0002-5056-6892

Abstract

Dependence of the enthalpy of formation of acyclic saturated ketones on molecular structure (the number of carbon atoms, the position of the carbonyl group, and branching of molecules) was investigated. For this purpose, a simple computational model, whose parameterization is based on spectral graph theory, was developed. It was found that the major part of the enthalpy of formation is determined with molecular size, whereas the fine structure of the enthalpy of formation is determined with the branching of molecule and position of the carbonyl group. The developed model turned out to be very useful for such investigations. On one hand, the model is simple and practical. On the other hand, the agreement between the experimental and calculated enthalpies of formation is very good, with the average relative error of 0.7 %.

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How to Cite
[1]
A. Gligorijević, S. Marković, I. Redžepović, and B. Furtula, “Application of spectral graph theory on the enthalpy of formation of acyclic saturated ketones”, J. Serb. Chem. Soc., vol. 83, no. 12, pp. 1339–1349, Dec. 2018.
Section
Theoretical Chemistry

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