Investigation of excited state proton transfer mechanism for 2-(benzo[d]thiazol-2-yl)naphthalene-1,3-diol in different solvents

被引：5
|
作者：
Zhao, Yu [1 ]
Liu, Songsong [1 ]
Meng, Qingtian [1 ]
Song, Yuzhi [1 ]
机构：
[1] Shandong Normal Univ, Sch Phys & Elect, Jinan 250358, Peoples R China
来源：
CHEMICAL PHYSICS | 2020年 / 538卷
基金：
中国国家自然科学基金;
关键词：
Hydrogen bond strength; Excited state intramolecular proton transfer; Solvent effects; Hirshfeld charge; Potential energy curves; DENSITY-FUNCTIONAL THERMOCHEMISTRY; INTRAMOLECULAR PROTON; CHARGE-TRANSFER; FLUORESCENCE PROBE; PEROXYNITRITE; DYNAMICS; TRIPLET; PROTEIN;
D O I：
10.1016/j.chemphys.2020.110914
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
This work systematically investigates solvent effects on hydrogen bond strength and excited-state intramolecular proton transfer (ESIPT) behaviour of 2-(benzo[d]thiazol-2-yl)naphthalene-1,3-diol (DHT) chromophore. The calculated electronic spectra accord with experimental observation. Our work confirms hydrogen bond is enhanced in excited state, which facilitates ESIPT behaviour. The Hirshfeld charges analysis reveal that effect of different solvents on electronegativity of proton donor and acceptor results in change of hydrogen bond strength. It follows that strength of hydrogen bond is gradually weakened with the increase of solvent polarity in excited state. The constructing potential energy profiles show that with the decreased solvent polarity, ESIPT is more likely to occur.
引用
收藏
页数：8
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