Partition of topological indices of benzenoid hydrocarbons into ring contributions.

Autor:	Redžepović, Izudin, Ðorđević, Slađana, Brezovnik, Simon, Tratnik, Niko, Žigert Pleteršek, Petra, Furtula, Boris, Radenković, Slavko
Předmět:	POLYCYCLIC aromatic hydrocarbons MOLECULAR connectivity index ELECTRON delocalization QUANTUM chemistry AROMATICITY FRANKFURTER sausages
Zdroj:	International Journal of Quantum Chemistry; 6/15/2023, Vol. 123 Issue 12, p1-10, 10p
Abstrakt:	This work presents a simple method for partitioning the bond‐additive and atoms‐pair‐additive distance‐based topological indices of plane graphs into the sum of contributions of inner faces. The proposed method is applied to decompose several topological indices (Wiener, hyper‐Wiener, Tratch‐Stankevich‐Zefirov, Balaban, and Szeged indices) into the ring contributions for a series of benzenoid systems. It was found that the employed ring partitioning scheme is providing an accurate assessment of the dominant cyclic conjugation modes in the studied benzenoid hydrocarbons. Thus, the proposed method can be used as the alternative for the quantum‐chemistry‐based aromaticity indices which are significantly more computationally demanding. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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