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
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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.
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页码：1551 / 1553
页数：3
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