Enol-keto swching Schif base ligand Salicylidenemethyl Furylamine

کد مقاله : 1207-PHYCHEM23

نویسندگان

احمد جمالی مقدم * گروه مهندسی نفت

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.

کلیدواژه ها

Schiff Base, Intramolecular Proton Transfer, Photochromism

وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر