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.
The Role of Intersection Space Segments in Photochemical Reactions / Castaño, O.; Sancho, U.; Garavelli, Marco; Olivucci, M.; Frutos, L. M.. - STAMPA. - 963:(2007), pp. 594-597. (Intervento presentato al convegno International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007) tenutosi a Corfu (Greece) nel 25–30 September 2007) [10.1063/1.2836151].
The Role of Intersection Space Segments in Photochemical Reactions
GARAVELLI, MARCO;
2007
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
