An ab initio CI study of electronic spectra of substituted free-base porphyrins

被引：12

作者：

Yamamoto, S

Diercksen, GHF

Karelson, M

机构：

[1] Univ Tartu, Dept Chem, EE-51014 Tartu, Estonia

[2] Max Planck Inst Astrophys, D-85740 Garching, Germany

[3] Chukyo Univ, Fac Liberal Arts, Aichi 47003, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 318卷 / 06期

关键词：

D O I：

10.1016/S0009-2614(00)00093-2

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：

Ab initio calculations at the CI (singles) level of theory were carried out for the ground state and the singlet and triplet excited states of substituted free-base porphyrins. The results predict a substantial red-shift in the long-wavelength electronic spectra of compounds due to the push-pull substitution at the pi-system of the porphyrin ring or due to the substitution by a nitro-group. The compounds and their derivatives may be good candidates for deep-penetrating photodynamic therapeutic agents. (C) 2000 Elsevier Science B.V. All rights reserved.

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收藏

页码：590 / 596

页数：7

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