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

Biophys J. 2006 Jul 1;91(1):L07-9. doi: 10.1529/biophysj.106.087122. Epub 2006 Apr 28.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Isomerism
  • Light
  • Models, Chemical*
  • Models, Molecular*
  • Photons
  • Quantum Theory
  • Retinaldehyde / chemistry*
  • Retinaldehyde / radiation effects*
  • Schiff Bases / chemistry*
  • Schiff Bases / radiation effects*

Substances

  • Schiff Bases
  • Retinaldehyde