A questionable excited-state double-proton transfer mechanism for 3-hydroxyisoquinoline

Two excited state proton transfer mechanisms of 3-hydroxyisoquinoline (3HIQ) in cyclohexane and acetic acid (ACID) were investigated based on the time-dependent density functional theory (TDDFT), suggesting a different double-proton transfer mechanism from the one proposed previously ( J. Phys. Chem...

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Bibliographic Details
Published in:	Physical chemistry chemical physics : PCCP 2015-01, Vol.17 (2), p.1142-115
Main Authors:	Zhao, Jinfeng, Chen, Junsheng, Cui, Yanling, Wang, Jing, Xia, Lixin, Dai, Yumei, Song, Peng, Ma, Fengcai
Format:	Article
Language:	English
Subjects:	Acetic acid Acetic Acid - chemistry Barriers Cyclohexane Cyclohexanes - chemistry Dimerization Excitation Ground state Hydrogen Bonding Isoquinolines - chemistry Models, Molecular Molecular Conformation Monomers Protons Quantum Theory Quenching Quinolines - chemistry Tautomers
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