LEI Yi-bo1, WU Shao-mei1, HAN Hui-xian2, DOU Yu-sheng3, WEN Zhen-yi1
(1 Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry & Materials Science, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University,Xi′an 710069, Shaanxi, China;2 Department of Physics, Northwest University, Xi′an 710069,Shaanxi China;3 Bio-Informatics Institute, Chongqing University of Posts and Telecommunications, Chongqing 400065, China)
Abstract:
A semi-classical electron-radiation-ion dynamics simulation (SERID) has been employed to research the non-adiabatic dynamics process of the ring opening reaction of spiropyran molecule. The simplified model spiropyran (mSP) to simplify the calculation was used. The results show that mSP first passes through a conical intersecting (CI) point into CTC-mMC (MC is the abbreviation of merocyanine, mMC is its simplified model) and then into the CTT-mMC, and the conversion reaction of the two isomers is the excited state reaction. These results is consistent with the fact that the first isomer formed after ring opening reaction of SP molecule is unstable and converts to CTC-mMC in a very short period of time. Simulation results indicate that CTT-mMC is more stable than CTC-mMC, so that the latter is rapidly back to lower energy CTT-mMC configuration on the excited state. The present results provide the real-time dynamics process of three C—C—C—C dihedral angle of mSP molecule turning around with the time, which verifies the reaction mechanism of theoretical speculation, and the lifetime of excited state on the typical trajectory is roughly consistent with the experimental result.
KeyWords:
laser induced photochemical reaction； SERID； spiropyran ring opening reaction
