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.
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页码：229 / 237
页数：9
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