Ring opening reaction of 1,3-cyclohexadiene studied by semiclassical dynamics simulation

A semiclassical dynamics simulation study is reported for the ring opening reaction of 1,3-cyclohexadiene (CHD) triggered by a femtosecondscale laser pulse. The results clearly demonstrate that, following the excitation by the laser pulse, the ring opening occurs at 110 fs and the molecule decays to the ground electronic state at 210 fs due to non-adiabatic transition of electrons from LUMO to HOMO orbitals. Isomerization of the product of the ring opening reaction, 1,3,5-hexatriene (HT), to various stable isomers are also well demonstrated by the simulations