Approximating total π-electron energy of phenylenes in terms of spectral moments

被引：0
|
作者：
Markovic, S [1 ]
机构：
[1] Univ Kragujevac, Fac Sci, YU-34000 Kragujevac, Serbia
来源：
INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY | 2003年 / 42卷 / 06期
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中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The total pi-electron energy of phenylenes is approximated by means of a linear combination of the first few spectral moments of both molecular and line graphs. The two sets of moments produce very similar results, with very high accuracy. It is found that over 99.8% of the HMO total pi-electron energy of phenylenes is determined by the number of carbon atoms. Number of bay regions plays a significant role in the dependence of E on molecular topology of phenylenes.
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页码：1304 / 1308
页数：5
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