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

Biophysical Journal
Sivakumar SekharanVolker Buss

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.

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Citations

Mar 21, 2008·Journal of Molecular Modeling·Robert Send, Dage Sundholm
Mar 12, 2011·Journal of the American Chemical Society·Sivakumar Sekharan, Keiji Morokuma
May 14, 2008·The Journal of Physical Chemistry. B·Ahmet AltunKeiji Morokuma
Feb 5, 2009·Photochemistry and Photobiology·Sivakumar Sekharan
Dec 20, 2012·The Journal of Chemical Physics·O Weingart, M Garavelli
Nov 23, 2006·Angewandte Chemie·Sivakumar SekharanVolker Buss
May 8, 2009·Chemical Society Reviews·Mogens Brøndsted Nielsen
Jan 28, 2010·Angewandte Chemie·Jyoti RajputMarco Garavelli
Jun 1, 2007·Physical Chemistry Chemical Physics : PCCP·Robert Send, Dage Sundholm
Oct 14, 2010·Journal of Computational Chemistry·Ramkumar RajamaniJiali Gao
Jul 19, 2012·Journal of Computational Chemistry·Emanuele Coccia, Leonardo Guidoni
Jul 12, 2012·Physical Chemistry Chemical Physics : PCCP·Omar ValssonClaudia Filippi
Nov 11, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Daniele VarsanoEmanuele Coccia
Sep 8, 2009·Journal of Chemical Theory and Computation·Robert SendFilip Pawłowski
May 5, 2007·The Journal of Physical Chemistry. a·Lutz LammichLars H Andersen
Apr 8, 2010·The Journal of Physical Chemistry. B·Ivan V RostovMichael J Frisch
Mar 29, 2007·The Journal of Physical Chemistry. B·Oliver WeingartVolker Buss
Jan 12, 2010·Journal of Chemical Theory and Computation·Yuchen MaCarla Molteni
Aug 9, 2011·Journal of Chemical Theory and Computation·Robert SendDage Sundholm
Jan 8, 2013·Journal of Chemical Theory and Computation·Emanuele CocciaLeonardo Guidoni
Nov 26, 2013·Chemical Reviews·Rosana ÁlvarezÁngel R de Lera
Dec 1, 2011·The Journal of Physical Chemistry. B·Erix Wiliam Hernández-RodríguezWalter Thiel
Dec 15, 2011·The Journal of Physical Chemistry. B·Ville R I KailaDage Sundholm
Apr 5, 2012·The Journal of Physical Chemistry Letters·Omar Valsson, Claudia Filippi
Jul 25, 2018·Chemical Reviews·Hans LischkaMario Barbatti
Sep 24, 2019·The Journal of Physical Chemistry Letters·Samira GholamiMassimo Olivucci
Nov 14, 2012·Journal of the American Chemical Society·Sivakumar SekharanVictor S Batista
Nov 24, 2019·The Journal of Physical Chemistry. B·Choongkeun LeeBlake Mertz
Oct 11, 2007·Journal of the American Chemical Society·Ksenia BravayaAlexander Nemukhin
Jan 5, 2007·The Journal of Physical Chemistry. a·Robert Send, Dage Sundholm
Aug 24, 2007·The Journal of Physical Chemistry. a·Robert Send, Dage Sundholm

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