Theoretical study on the photochromic cycloreversion reactions of dithienylethenes; on the role of the conical intersections.

摘要: The mechanism of the photochromic cycloreversion reactions is theoretically examined in a model system dithienylethenes by means CASSCF and CASPT2 methods. structures its conical intersections (CIs), which are branching points internal conversions, were obtained. analyses minimum energy paths from Franck−Condon states CI suggest that reaction occurs during intramolecular vibrational redistribution (IVR) toward quasi-equilibrium on 2A state. current study will provide basic insight for molecular design.