Ground and excited states of retinal Schiff base chromophores by multiconfigurational perturbation theory

被引：53

作者：

Sekharan, Sivakumar ^{[1
]}

Weingart, Oliver ^{[1
]}

Buss, Volker ^{[1
]}

机构：

[1] Univ Duisburg Essen, Dept Chem, D-47048 Duisburg, Germany

来源：

BIOPHYSICAL JOURNAL | 2006年 / 91卷 / 01期

关键词：

D O I：

10.1529/biophysj.106.087122

中图分类号：

Q6 [生物物理学];

学科分类号：

071011 ;

摘要：

We have studied the wavelength dependence of retinal Schiff base absorbencies on the protonation state of the chromophore at the multiconfigurational level of theory using second order perturbation theory (CASPT2) within an atomic natural orbital basis set on MP2 optimized geometries. Quantitative agreement between calculated and experimental absorption maxima was obtained for protonated and deprotonated Schiff bases of all-trans- and 11-cis-retinal and intermediate states covering a wavelength range from 610 to 353 nm. These data will be useful as reference points for the calibration of more approximate schemes.

引用

页码：L7 / L9

页数：3

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