The effect of protic solvents on the excited state proton transfer of 3-hydroxyflavone: A TD-DFT static and molecular dynamics study
作者： Rusrina Salaeh , Chanatkran Prommin , Warinthon Chansen , Khanittha Kerdpol , Rathawat Daengngern
DOI: 10.1016/J.MOLLIQ.2017.12.148
关键词: Hydrogen bond 、 Enol 、 Intramolecular force 、 Materials science 、 Protic solvent 、 Photochemistry 、 Density functional theory 、 Quantum yield 、 Excited state 、 Intermolecular force 、 Physical and Theoretical Chemistry 、 Spectroscopy 、 Materials Chemistry 、 Atomic and Molecular Physics, and Optics 、 Electronic, Optical and Magnetic Materials 、 Condensed matter physics
摘要: Abstract The effect of intermolecular hydrogen bonding played by protic solvents (ammonia, methanol and water) on the excited state proton transfer (ESPT) reaction 3-hydroxyflavone (3HF) was theoretically investigated using density functional theory (DFT) time-dependent DFT (TD-DFT). formation bond induced indicates that intramolecular may be interrupted in favor a complex causing low quantum yield keto emission exhibiting dual (both enol keto) experiment. strengthening S1 has been confirmed red-shift IR vibrational spectra shorter distances involving (PT) process comparison with those S0 state. From potential energy curves (PECs) PT coordinate, is likely to proceed 3HF(NH3) occurs more easily than 3HF(CH3OH) 3HF(H2O) due its lower barrier. Moreover, on-the-fly dynamics simulations all complexes were carried out provide detailed information mechanism. dynamic results show ESPT 3HF solvent takes place through slower time (259, 117 104 fs for 3HF(NH3), 3HF(H2O), respectively) (76 fs) via bond. Furthermore, ultrafast found nicely correlated polarity probability also anti-correlated
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