1. The Role of Intersection Space Segments in Photochemical Reactions
- Author
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Obis Castaño, Unai Sancho, Marco Garavelli, Massimo Olivucci, Luis Manuel Frutos, Theodore E. Simos, George Maroulis, George Maroulis and Theodore E. Simos, Castaño, O., Sancho, U., Garavelli, Marco, Olivucci, M., and Frutos, L. M.
- Subjects
Intersection ,Chemistry ,Relaxation (NMR) ,Molecule ,Astrophysics::Earth and Planetary Astrophysics ,Conical intersection ,Ground state ,Photochemistry ,Space (mathematics) ,Topology (chemistry) ,Organic molecules - Abstract
We analyze here the role of the intersection space in the photochemistry of some organic compounds and how the topological properties of this space affect the mechanism of the photochemical reaction. This mechanism is related to the accessibility of different reaction paths in the relaxation in the ground state once the system reaches the intersection space (i.e. a conical intersection). It is proved that sometimes, even in the photochemistry of small organic molecules, the complete analysis of the intersection space is necessary for the correct computational prediction of the chemical mechanism and the formed photoproducts underlying the photoinduced reaction.
- Published
- 2007
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