Determination of bond phase in HOMO/LUMO of fully-benzenoid hydrocarbons

被引：0

作者：

Morikawa, T ^{[1
]}

Narita, S

Shibuya, T

机构：

[1] Joetsu Univ, Dept Chem, Joetsu 9438512, Japan

[2] Shinshu Univ, Fac Text Sci & Technol, Ueda, Nagano 3868567, Japan

来源：

INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY | 2002年 / 41卷 / 08期

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Classical valence theory suggests the existence of 'quasi-single' bonds in a class of benzenoid hydrocarbons, called fully-benzenoid hydrocarbons such a bond connects one aromatic sextet with another. The phase of a bond is defined as the sign either plus for bonding or minus for antibonding. We conclude by use of perturbation molecular orbital theory that the bond phase of quasi-single bonds has always the minus sign in HOMO of fully-benzenoid hydrocarbons; the bond phase alters in HOMO and LUMO.

引用

页码：1551 / 1553

页数：3

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