Electronic structure of zwitterionic diamino-meta-quinonoid molecules: identity of UV absorption bands

被引：21

作者：

Delaere, D ^{[1
]}

Nam, PC ^{[1
]}

Nguyen, MT ^{[1
]}

机构：

[1] Univ Louvain, Dept Chem, B-3001 Louvain, Belgium

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 382卷 / 3-4期

关键词：

D O I：

10.1016/j.cplett.2003.10.095

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：

Quantum chemical calculations using the multi-state multiconfigurational MS-CASPT2 method, in conjunction with the 6-31G(d,p) basis set, have been applied to investigate the electronic structure of the parent diamino-meta-quinonoid molecule containing a six-membered carbon ring coupled with two exocyclic C=O bonds situated in a meta position, along with two NH2 substituents. A particular attention has been paid to its electronic spectrum. Our results obtained using the MS-CASPT2 method do not agree with the recent CIS results by Sawicka et al. [Chem. Phys. Lett. 362 (2002) 527] on the identity of two observed UV absorption bands centered at 350 and 343 nm. A new interpretation on the origin of these bands is proposed. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：349 / 354

页数：6

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