Hybrid density-functional theory studies on stable polycarbenes

被引：3

作者：

Shoji, M ^{[1
]}

Taniguchi, T ^{[1
]}

Kawakami, T ^{[1
]}

Yamaguchi, K ^{[1
]}

机构：

[1] Osaka Univ, Grad Sch Sci, Dept Chem, Toyonaka, Osaka 5600043, Japan

来源：

POLYHEDRON | 2003年 / 22卷 / 14-17期

关键词：

bis(9-(10-phenyl)anthryl)carbene; polycarbene; ab initio method; effective exchange integral; AO-fitting; AO-approach;

D O I：

10.1016/S0277-5387(03)00209-2

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

\Stable carbene:bis(9-(10-phenyl)anthryl)carbene and model carbenes of which have been investigated by ab initio MO and Crystal orbital calculations. By hybrid density-functional calculation (B3LYP/4-31G) the carbene has character as a triplet carbene than a triplet diradical. Based on calculations on this carbene, a polycarbene is contrived to investigate interactions of carbenes, which are stabilized by aromatic rings. They have interacted with each other in antiferromagnetic fashion by both B3LYP MO and Crystal orbital calculations. Their magnetic interactions have been varied as the conformational changes of the aromatic rings, which have been evaluated by the effective exchange integral J(AP) based on the Heisenberg Hamiltonian. To describe the behavior AO-approach has been introduced and has worked efficiently. (C) 2003 Elsevier Science Ltd. All rights reserved.

引用

页码：2067 / 2076

页数：10

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