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João Pedro Malhado, Riccardo Spezia and James T. Hynes Conical intersection structure and dynamics for a model protonated schiff base photoisomerization in solution International Journal of Quantum Chemistry 113

Version of Record online: 3 APR 2012 | DOI: 10.1002/qua.24095

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The isomer ratio for a model protonated Schiff base photoisomerization in solution depends on the solvent dynamical properties. Trans isomer prevalence observed for the fast water solvent (starting from a cis reactant) is a consequence of excited to ground state transitions in the conical intersection (CI) seam's close vicinity. For the slower acetonitrile solvent, the higher relative proportion of cis isomer is due to transitions away from the CI seam with a finite free energy gap.

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