Photoswitchingof Salicylidene Methylamine: A TheoreticalPhotodynamics Study.

Photoswitchingof simple photochromic molecules attracts substantialattention because of its possible role in future photon-driven molecularelectronics. Here we model the full photoswitching cycle of a minimalphotochromic Schiff base–salicylidene methylamine (SMA). Weperform semiempirical nonadiabatic on-the-fly photodynamics simulationsat the OM2/MRCI level and thoroughly analyze the structural time evolutionand switching efficiency of the system. We also identify and examinein detail the crucial steps in the SMA photochemistry ruled by excited-stateintramolecular proton transfer. The results place the investigatedmodel aromatic Schiff base among the promising candidates for novelphotoswitching molecular materials. Our study also shows the potentialof the semiempirical multireference photodynamics simulations as atool for early stage molecular photodevice design. [ABSTRACT FROM AUTHOR]