Excited State Proton Transfer Process In The 2-hydroxy –N-Salicylidene Schiff Base

سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 407

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شناسه ملی سند علمی:

ISPTC20_188

تاریخ نمایه سازی: 2 تیر 1397

چکیده مقاله:

The Excited state reaction coordinates and the consequent energy profiles of a new Schiff Base NSalicylidene-2-Bromoethylamine (NSBA) have been investigated at the CC2 level of theory. The electron-driven protontransfer and torsional deformation have been identified as the most important photochemical reaction coordinates. Thepotential energy profiles of the ground and the lowest excited singlet state are calculated. In contrast to the ground state,the excited state potential energy profile shows a barrier-less dissociation pattern along the O–H stretching coordinatewhich verifies the proton transfer reaction at the S1 (ππ*) state. The calculations indicate S1/S0 conical intersections(CIs) which provide non-adiabatic gates for radiation-less decay to the ground state. At the CI, barrier-free reactioncoordinates direct the excited system to the ground state of enol-type minimum. According to calculation results, a transketotype structure obtained from photoexcitation of the enol, can be responsible for the photochromoic effect of titlecompound. Furthermore, our results confirm the suggestion that aromatic Schiff Bases are potential candidates foroptically driven molecular switches.

نویسندگان

Vali Alizadeh

University of Garmsar P.O.Box ۳۵۸۱۷۵۵۷۹۶, Garmsar, Iran

Ahmad Jamali Moghadam

University of Garmsar P.O.Box ۳۵۸۱۷۵۵۷۹۶, Garmsar, Iran