Phototautomerization in 9-hydroxy-5H-indeno[1,2-b]pyridin-5-one a Quantum Chemical Approach
محل انتشار: بیست و یکمین کنفرانس شیمی فیزیک انجمن شیمی ایران
سال انتشار: 1397
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 257
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شناسه ملی سند علمی:
ISPTC21_185
تاریخ نمایه سازی: 30 دی 1397
چکیده مقاله:
The organic dyes undergoing excited-state intramolecular proton transfer (ESIPT) have receivedconsiderable attention during the past several decades, due to its practical and potential applications inmany fields [12]. In ESIPT systems, a proton (or hydrogen atom) transfer from one the hydrogen donorgroup (usually a phenolic OH group or amino-type) to the acceptor of the proton (usually a heterocyclicnitrogen atom or a carbonyl group) in the electronically excited state of a molecule, through the formationof a five-, six- or seven-membered ring with a strong intramolecular hydrogen bond (H-bond) between theproton donor and acceptor group 3,4. The purpose of the present work is to explore thephototautomerization in 9-hydroxy-5H-indeno[1,2-b]pyridin-5-one (HIPO) (Scheme 1) at PBE1PBE-D/6-311++G(d,p) level of theory. The stationary points on the S0 and S1 potential energy surfaces of HIPOwere optimized using DFT method PBE1PBE–D in conjunction with the 6-311++G (d,p) basis set.Vibrational frequency calculations were performed at the same level to obtain vibrational zero point andthermal energies and to validate the optimized structures as the energy-minima or transition states.
نویسندگان
Sepideh Saffari
Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran
Hossein Roohi
Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran