Relating Total π-Electron Energy of Benzenoid Hydrocarbons with HOMO and LOMO Energies

被引：0

作者：

Redzepovic, Izudin ^{[1
]}

Furtula, Boris ^{[1
]}

Gutman, Ivan ^{[1
]}

机构：

[1] Univ Kragujevac, Fac Sci, POB 60, Kragujevac 34000, Serbia

来源：

MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY | 2020年 / 84卷 / 01期

关键词：

LATENT ROOTS; MATRIX;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Within the Huckel molecular orbital model, the total pi-electron energy, E-pi, the highest occupied molecular orbital (HOMO) energy, E-HOMO, and the lowest occupied molecular orbital (LOMO) energy, E-LOMO, can be expressed in terms of eigenvalues of the adjacency matrix of the underlying molecular graph. In this paper, relations between E-pi, E-HOMO, and E-LOMO are examined. Approximate expressions are established, relating E-pi with E-HOMO and E-LOMO in the case of benzenoid hydrocarbons.

引用

页码：229 / 237

页数：9