Photoswitching of Salicylidenemethyl Furylamine: A Theoretical Photodynamics Study
کد مقاله : 1044-PHYSCHEM20
احمد جمالی مقدم *، ولی علی زاده
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چکیده مقاله:
Potential energy surfaces (PES) for the ground and excited state intramolecular proton transfer (ESIPT) processes in N-salicilydenemethylfurylamine (SMFA) have been studied using CC2 level of theory. Our calculations suggest the non-viability of ground state intramolecular proton transfer. Excited states PES calculations support the existence of ESIPT process in SMFA. The calculated results show that the intramolecular hydrogen bond were formed in the S0 state, and upon excitation, the intramolecular hydrogen bonds between -OH group and nitrogen atom would be strengthened in the S1 state, which can facilitate the proton transfer process effectively. The calculations indicate two S1/S0 conical intersections (CIs) which provide radiation-less decay to the ground state. At the CIs, two barrier-free reaction coordinates direct the excited system to the ground state of enol-type minimum. The keto-type S1 state attained by barrierless proton transfer is found to be unstable via a torsional motion, which provides fast access to a S1−S0 conical intersections. From the conical intersection, a barrierless reaction path directs the system back to the enol-type minimum of the S0 potential energy surface, thus closing the photocycle.
کلیدواژه ها:
Schiff Base, Intramolecular Proton Transfer, Photochromism
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