Naslov (eng)

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

Autor

Gligorijević, Ana
Redžepović, Izudin
Marković, Svetlana

Opis (eng)

Abstract: 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 %.

Jezik

engleski

Datum

2018

Licenca

Ovo delo je licencirano pod uslovima licence
Creative Commons CC BY-NC-ND 4.0 - Creative Commons Autorstvo - Nekomercijalno - Bez prerada 4.0 International License.

http://creativecommons.org/licenses/by-nc-nd/4.0/legalcode

Predmet

Keywords: modified adjacency matrix, spectral moments, parameterization, 8-parametric approximate formula, molecular structure

Deo kolekcije (1)

o:28516

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