A theoretical study of zero-field splitting of organic biradicals

被引：30

作者：

Shoji, M ^{[1
]}

Koizumi, K ^{[1
]}

Hamamoto, T ^{[1
]}

Taniguchi, T ^{[1
]}

Takeda, R ^{[1
]}

Kitagawa, Y ^{[1
]}

Kawakami, T ^{[1
]}

Okumura, M ^{[1
]}

Yamanaka, S ^{[1
]}

Yamaguchi, K ^{[1
]}

机构：

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

来源：

POLYHEDRON | 2005年 / 24卷 / 16-17期

关键词：

ab initio calculation; DFT; spin-spin dipolar coupling; zero-field splitting parameters; organic biradicals; carbene; vinylmethylene; phenylcarbene; diphenylcarbene;

D O I：

10.1016/j.poly.2005.03.135

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

A theoretical method for ab initio calculations of the zero-field splitting parameters from electron spin-spin interaction contributions is described. This methodology is applied to typical organic biradicals Within the density-functional theory. It is shown that this approach can provide results in good agreement with experimental values for typical organic biradicals at moderate computational cost. Magnetic properties are discussed in detail for typical organic biradicals, such as carbene, vinylmethylene, phenylcarbene, and diphenylcarbene. Their spin orbitals, magnetic axes, and effects of conformational changes are investigated. Moreover, the relationship between those three factors and the zero-filed splitting parameters (D- and E) including their signs is revealed. This method has been proved to be quite valid in studying organic ferromagnets. (c) 2005 Elsevier Ltd. All rights reserved.

引用

页码：2708 / 2715

页数：8

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