New insights into the solvent-assisted excited-state double proton transfer of 2-(1H-pyrazol-5-yl)pyridine with alcoholic partners: a TDDFT investigation.
作者： Hui Li , Ying Shi , Hang Yin , Ye Wang , Lin Cong
DOI: 10.1016/J.SAA.2015.01.060
关键词: Time-dependent density functional theory 、 Molecular orbital 、 Photochemistry 、 Intermolecular force 、 Electronic density 、 Computational chemistry 、 HOMO/LUMO 、 Density functional theory 、 Excited state 、 Chemistry 、 Photoexcitation
摘要: Excited-state double proton transfer (ESDPT) in the hydrogen-bonded 2-(1H-pyrazol-5-yl)pyridine with propyl alcoholic partner (PPP) was theoretically investigated by time-dependent …
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