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- W2049649752 abstract "Non-adiabatic molecular dynamics simulations have been performed in the fluoro-olefin (4-methylcyclohexylidene) fluoromethane (4MCF) using multiconfigurational CASSCF (complete active space self-consistent field) on-the-fly calculations. As an olefin containing a C[double bond, length as m-dash]C double bond, 4MCF is expected to undergo cis-trans isomerization after light irradiation. However, ab initio molecular dynamics shows that a preferential dissociation of atomic hydrogen is taking place after population transfer to the bright ππ* state. This state is strongly mixed with πσ* states allowing dissociation in the electronic excited state before deactivation to the ground state occurs. A minor amount of trajectories experiences F-dissociation, followed by pyramidalization at the sp(2) carbons and CHF dissociation. In contrast, the amount of trajectories undergoing torsion around the double bond, and therefore cis-trans isomerization, is marginal. The H-abstraction reaction is ultrafast, taking place in less than 60 fs." @default.
- W2049649752 created "2016-06-24" @default.
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- W2049649752 date "2012-01-01" @default.
- W2049649752 modified "2023-10-16" @default.
- W2049649752 title "H-abstraction is more efficient than cis–trans isomerization in (4-methylcyclohexylidene) fluoromethane. An ab initio molecular dynamics study" @default.
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- W2049649752 doi "https://doi.org/10.1039/c1cp22646k" @default.
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