Abstract
A semiclassical dynamics simulation study is reported for a trans–cis photoisomerization cycle of four azo compounds, including azobenzene, 2-methylazobenzene, 2,6-dimethylazobenzene, and 2,2′-dimethylazobenzene. For both trans → cis and cis → trans isomerization processes, each compound is excited by a 50 fs (fwhm) laser pulse with a photon energy leading to a ππ* excitation. It is found that the compound in both cases follows a rotational path from reactant to product and that the isomerization dynamics is significantly affected by substitution. The relative times for completing a trans–cis isomerization cycle for four compounds, 2,6-dimethylazobenzene > 2,2-dimethylazobenzene and 2,6-dimethylazobenzene > 2-methylazobenzene> azobenzene, follow the same order as for the photoinduced formation of the surface relief grating of polymers based on these four compounds. The simulation results provide a basis for understanding the surface relief grating formation of azobenzene-based materials upon irradiation with laser beams.
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