Dynamics of the photocyclization of cis-stilbene to dihydrophenanthrene
نویسندگان
چکیده
Semiclassical simulations are reported for the dynamics of the photocyclization of cis-stilbene, leading to the formation of 4a,4bdihydrophenanthrene. Photo-excited cis-stilbene rotates about its vinyl and vinyl–phenyl bonds simultaneously. The structural changes result in a series of strong couplings between the highest occupied molecular orbital and the lowest unoccupied molecular orbital. These couplings cause the formation of a new chemical bond between the two phenyl rings of stilbene. The length changes of different C—C bonds, corresponding to the formation of the new molecule, are presented and discussed in detail.
منابع مشابه
Dynamics simulations with spin-flip time-dependent density functional theory: photoisomerization and photocyclization mechanisms of cis-stilbene in ππ* states.
On-the-fly dynamics simulations were carried out using spin-flip time dependent density functional theory (SF-TDDFT) to examine the photoisomerization and photocyclization mechanisms of cis-stilbene following excitation to the ππ* state. A state tracking method was devised to follow the target state among nearly degenerate electronic states during the dynamics simulations. The steepest descent ...
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