Disjoint molecular orbitals in nonalternant conjugated diradical hydrocarbons

被引：22

作者：

Dias, JR ^{[1
]}

机构：

[1] Univ Missouri, Dept Chem, Kansas City, MO 64110 USA

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2003年 / 43卷 / 05期

关键词：

D O I：

10.1021/ci034056z

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The concept of disjoint NBMOs in diradical alternant hydrocarbons (AHs) is reviewed and extended to diradical nonalternant hydrocarbons (nonAHs). A valence-bond (VB) method for recognizing disjoint versus nondisjoint NBMOs (nonbonding molecular orbitals) in diradicals is presented. When circumscribed with hexagonal rings, disjoint diradicals produce nonradical polycyclic successors and nondisjoint diradicals produce diradical polycyclic successors. The interconnection between the topological VB terms of cross-conjugated, disjoint NBMOs, and essentially disconnected polycyclic hydrocarbons is delineated.

引用

页码：1494 / 1501

页数：8

共 47 条

[1]

ALLINSON G, 1994, J MATER SCI-MATER EL, V5, P67

[2]

Aoki Y, 1999, INT J QUANTUM CHEM, V74, P491, DOI 10.1002/(SICI)1097-461X(1999)74:5<491::AID-QUA6>3.0.CO

[3]

2-N

[4]

Borden W.T., 1975, MODERN MOL ORBITAL T