Isomerization Reaction Kinetics And The Ministry Of Spiropyran Spend Induced Glaucoma

This thesis has three main parts. The first part of this article focuses on semiclassical electron-radiation-ion dynamics (SERID), which is one of dynamics simulation method used here, the second part introduces photo induced dynamic processes of spiropyran, and the third part displays dynamic simulations of photo triggered ring-closing process of merocyanine.The second chapter briefly introduces the theoretical background for the simulation of laser-induced photochemical reactions and the main characteristics of SERID methods.The third chapter is the main part of this thesis, mainly reports dynamic simulation results of light-induced chemical reactions of spiropyran (SP). A large number of trajectories indicate that SP takes place two types of photochemical reaction within160fs laser pulse. The first one shows that accompanied with the deactivation process of excited SP, one of H atom close to the N atom in SP take places the out-of-plane torsion at254fs and this leads to the cis-to-trans photoisomerization of SP. The other path involves the ring-opening process of photo triggered SP, where the excited SP turns back to the ground state at422fs, then the ring-opening process occurs until to4848fs, when one of most stable isomers of MC (TTC-MC) is formed. The simulation results in this work confirm the previously theoretical prediction of this reaction and reveal a more intuitive dynamics of photo-induced chemical reaction of SP.The fourth chapter reports the findings of photoisomerization and ring-closing reaction process of merocyanine (MC). With a variety of different wavelengths of laser conditional simulation, we have got two typical reaction paths. Using4.458eV light excitation, photoisomerization and ring-closing process of merocyanine takes about16ps, similarly the other path takes approximately5ps by4.832eV photo excitation. Similar with the ring-opening reaction of SP, the reaction process of excited MC undergoes the H out-of-plane twist. However, the reaction process of MC is much slower than that of SP, which is in agreement with the previous theoretical and experimental results.Electronic structure calculations of SERID are not very accurate, so we are combining more accurate multi-configuration self-consistent field method (MCSCF) and Zhu-Nakamura non-adiabatic dynamics simulation method to more finely study the dynamics of these reactions.