Absorption and Emission Spectra of p-Phenylbenzoyl Methanthiol: Methanol Effect Based on M06-2X Calculations

摘要

The absorption and emission spectra,as well as the photolysis mechanism of p-phenylbenzoyl methanthiol in methanol and in gas phase were elucidated in detail based on the molecular structures of the ground states,excited states and their spectroscopic characters.The TD-M062X calculations demonstrate that the S1 state in gas phase will decompose into SH and p-phenylbenzoyl radical via a barrierless process,but the T1 and T2 do not photolyze.By adding 1 and 2 methanol molecules onto p-phenylbenzoyl methanthiol,the CPCM model can perfectly describe the solvation effects of methanol.Methanol may stabilize the excitation states,but also protects the resulting radical products from recombination.