SAC-CI study of the excited states of free base tetrazaporphin

被引：46

作者：

Toyota, K

Hasegawa, JY

Nakatsuji, H

机构：

[1] KYOTO UNIV,FAC ENGN,DEPT SYNTHET CHEM & BIOL CHEM,SAKYO KU,KYOTO 60601,JAPAN

[2] INST FUNDAMENTAL CHEM,SAKYO KU,KYOTO 606,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 250卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(96)00043-7

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 SAC (symmetry adapted cluster)/SAC-CI method is applied to calculations of the ground and excited states of free base tetrazaporphin (FBTAP). The electronic spectrum is reproduced in fairly good agreement with experiments, and unknown absorption bands in the energy region higher than 4 eV are predicted. The effect of meso-tetraaza-substitution on the excited states of porphin macrocycle explains why the compound is colored, as in the closely related compounds, phthalocyanines, used as pigments.

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页码：437 / 442

页数：6

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