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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | González-luque, R. Garavelli, M. Bernardi, F. Robb, M. A. Olivucci, M. Merchán, M. |
| Description | Author Affiliation: González-Luque R ( Departamento de Quimica-Fisica, Universitat de València, Valencia, Spain.); |
| Abstract | In this paper we use ab initio multiconfigurational second-order perturbation theory to establish the intrinsic photoisomerization path model of retinal chromophores. This is accomplished by computing the ground state (S(0)) and the first two singlet excited-state (S(1), S(2)) energies along the rigorously determined photoisomerization coordinate of the rhodopsin chromophore model 4-cis-gamma-methylnona-2,4,6,8-tetraeniminium cation and the bacteriorhodopsin chromophore model all-trans-hepta-2,4, 6-trieniminium cation in isolated conditions. The computed S(2) and S(1) energy profiles do not show any avoided crossing feature along the S(1) reaction path and maintain an energy gap >20 kcal small middle dotmol(-1). In addition, the analysis of the charge distribution shows that there is no qualitative change in the S(2) and S(1) electronic structure along the path. Thus, the S(1) state maintains a prevalent ionic (hole-pair) character whereas the S(2) state maintains a covalent (dot-dot) character. These results, together with the analysis of the S(1) reaction coordinate, support a two-state, two-mode model of the photoisomerization that constitutes a substantial revision of the previously proposed models. |
| ISSN | 00278424 |
| e-ISSN | 10916490 |
| Journal | Proceedings of the National Academy of Sciences of the United States of America |
| Issue Number | 17 |
| Volume Number | 97 |
| Language | English |
| Publisher | National Academy of Sciences |
| Publisher Date | 2000-09-01 |
| Publisher Place | United States |
| Access Restriction | Open |
| Subject Keyword | Computer Simulation Models, Chemical Photochemistry Rhodopsin Chemistry Metabolism Animals Bacteriorhodopsins Fluorescence Isomerism Photons Static Electricity Thermodynamics Research Support, Non-U.S. Gov't Multidisciplinary |
| Content Type | Text |
| Resource Type | Article |
| Subject | Multidisciplinary |
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