Improving the McClelland inequality for total π-electron energy

被引：68

作者：

Koolen, JH

Moulton, V ^{[1
]}

Gutman, I

机构：

[1] Mid Sweden Univ, FMI, Dept Math & Phys, S-85170 Sundsvall, Sweden

[2] Univ Bielefeld, FSPM Strukturbilungsprozesse, D-33501 Bielefeld, Germany

[3] Univ Kragujevac, Fac Sci, YU-34000 Kragujevac, Yugoslavia

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 320卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(00)00232-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The McClelland inequality, E less than or equal to root 2mn, estimates the total pi-electron energy (E) of a conjugated hydrocarbon by means of the number of carbon atoms (n) and the number of carbon-carbon bonds (m). We now show that in the general case 2m/n + root(n - 1)(2m - 4m(2)/n(2)) is a better (n,m)-type upper bound for E. An even better estimate, 4m/n + root(n - 2)(2m - 8m(2)/n(2)), holds for alternant hydrocarbons. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：213 / 216

页数：4

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