具有芳香性的α-羟基腙的光致异构化的实验及理论研究

Photo-isomerization of aromatic α-hydroxy hydrazone (SP) is reported in the presented work. We firstly investigate the structures of SP in the ground states using DFT with the B3LYP functional and the 6-311+G (d) basis set. All nine possible isomers of SP in the ground states consist of seven phenol forms and two ketone forms. Internal reaction coordination (IRC) analysis discloses the existence of a cycle driven by the two proton transfer processes in the ground and excited states of SP, which suggests that no ketonic form could be existed in the ground state. Further theoretical studies of the potential energy surfaces supported a trans-cis conversion followed by a relaxation to the stable forms of SP in the excited states.