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Biophys. J. BioFAST: First Published April 28, 2006. doi:10.1529/biophysj.106.087122
© 2006 by the Biophysical Society.

A more recent version of this article appeared on July 1, 2006.
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BIOPHYSICAL THEORY AND MODELING

Ground and Excited States of Retinal Schiff Base Chromophores by Multiconfigurational Perturbation Theory

Sivakumar Sekharan 1, Oliver Weingart 1 and Volker Buss 2*

1 U of Duisburg-Essen
2 U Duisburg-Essen

* To whom correspondence should be addressed. E-mail: theobuss{at}uni-duisburg.de.

Submitted on April 13, 2006
Revised on April 24, 2006
Accepted on 25 April 2006


  Abstract
We have studied the wavelength dependence of retinal Schiff base absorbancies on the protonation state of the chromophore at the multiconfigurational level of theory using second order perturbation theory (CASPT2) within an atomic natural orbital (ANO) 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.

Key Words: CASPT2, Retinal, Rhodopsin, excited states, spectral tuning






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Copyright © 2006 by the Biophysical Society.