Excited-state intramolecular proton transfer with and without the assistance of vibronic-transition-induced skeletal deformation in phenol-quinoline

The excited-state intramolecular proton transfer (ESIPT) reaction of two phenol-quinoline molecules (namely PQ-1 and PQ-2) were investigated using time-dependent density functional theory. The five-(six-) membered-ring carbocycle between the phenol and quinolone moieties in PQ-1 (PQ-2) actually caus...

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Veröffentlicht in:	RSC advances 2021-11, Vol.11 (59), p.37299-3736
Hauptverfasser:	Liu, Yu-Hui, Yu, Shi-Bo, Peng, Ya-Jing, Wang, Chen-Wen, Zhu, Chaoyuan, Lin, Sheng-Hsien
Format:	Artikel
Sprache:	eng
Schlagworte:	Bonding strength Chemistry Density functional theory Excitation Hydrogen bonds Phenols Potential energy Protons Quinoline
Online-Zugang:	Volltext
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