Naslov (eng)

On relationships of eigenvalue–based topological molecular descriptors

Autor

Redžepović, Izudin
Furtula, Boris

Opis (eng)

Abstract: Three eigenvalue-based topological molecular descriptors are compared using several datasets of alkanes. Two of them are well-known and frequently employed in various QSPR/QSAR investigations, and third-one is a newly derived whose predictive potential is yet to be proven. The relations among them are found and discussed. Structural parameters that govern these relations are identified and the corresponding formulas based on multiple linear regression have been obtained. It has been shown that all three investigated indices are encoding almost the same structural information of a molecule. They differ only by the extent of the sensitivity on a structural branching of a molecule and on the number of non-bonding molecular orbitals.

Jezik

engleski

Datum

2020

Licenca

Ovo delo je licencirano pod uslovima licence
Creative Commons CC BY 4.0 - Creative Commons Autorstvo 4.0 International License.

http://creativecommons.org/licenses/by/4.0/legalcode

Predmet

Keywords:Graph energy, Estrada index, Resolvent energy of a graph, eigenvalues, adjacency matrix

Deo kolekcije (1)

o:28516

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