Disappearance of MCD A term in the fingerprint band of cation radicals of phthalocyanine metal complexes

被引：13

作者：

Ishikawa, N ^{[1
]}

Kaizu, Y ^{[1
]}

机构：

[1] Tokyo Inst Technol, Dept Chem, Meguro Ku, Tokyo 1528551, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 339卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(01)00319-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The magnetic circular dichroism (MCD) spectrum and assignment of the characteristic 'fingerprint band' of the pi -cation radical of phthalocyanine complexes are studied using a semiempirical MO method. Two types of excited configurations from occupied e(g) orbitals to the a(1u) singly occupied molecular orbital (SOMO) were present between Q band and B-band manifolds. The magnetic dipole moments of the two configurations were similar in magnitude but the signs were opposite. Because of the vicinity in energy, the two excited configurations couple to give an excited state, 2E(g), having an extremely reduced A term. The 'fingerprint band' is assigned to this state. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：125 / 132

页数：8

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