6533b7d8fe1ef96bd126ae97
RESEARCH PRODUCT
On the role of the triplet state in the cis/trans isomerization of rhodopsin: A CASPT2//CASSCF study of a model chromophore
Gloria Olaso-gonzalezMarco GaravelliPedro B. CotoPedro B. CotoLuis Serrano-andrésManuela MerchánRemedios González-luquesubject
education.field_of_studybiologyChemistrytripletPopulationChromophoreCondensed Matter PhysicsPhotochemistryInternal conversion (chemistry)Atomic and Molecular Physics and OpticsCis trans isomerizationIntersystem crossingrhodopsinComputational chemistryRhodopsinPHOTOISOMERIZATIONCASPT2//CASSCFbiology.proteinPhysical and Theoretical ChemistryTriplet stateeducationIsomerizationdescription
The possibility of population of the lowest-lying triplet state (T1) in the early events of the photochemical isomerization process of a model chromophore of Rhodopsin (Rh) has been analyzed using multireference perturbation theory (CASPT2//CASSCF) methods. It is shown that the characteristics of the isomerization process namely small S1−T1 gap, presence of hydrogen out of plane active vibrational modes, and existence of a dense manifold of vibrational states, render possible the fulfilment of the conditions needed for the population of T1. The possible consequences for the photochemistry and photophysics of Rh are also discussed. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111:3431–3437, 2011
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-04-18 |