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

页数：8

共 61 条

[1] Andrienko G.A., CHEMCRAFT 1 8
[2] [Anonymous], 2013, STRUCTURE DYNAMICS M, DOI DOI 10.1016/B978-044451449-3/50011-3
[3] INTRAMOLECULAR PROTON-TRANSFER AND EXCITED-STATE RELAXATION IN 2-(2-HYDROXYPHENYL)BENZOTHIAZOLE
BARBARA, PF
BRUS, LE
RENTZEPIS, PM
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (17) : 5631 - 5635
[4] Density-functional thermochemistry .4. A new dynamical correlation functional and implications for exact-exchange mixing
Becke, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (03) : 1040 - 1046
[5] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
[6] A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
Cances, E
Mennucci, B
Tomasi, J
[J]. JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (08) : 3032 - 3041
[7] Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Chai, Jeng-Da
Head-Gordon, Martin
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (44) : 6615 - 6620
[8] Establishing new mechanisms with triplet and singlet excited-state hydrogen bonding roles in photoinduced liquid dynamics
Chu, Tian-shu
Liu, Bai-tong
[J]. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2016, 35 (02) : 187 - 208
[9] A universal approach to solvation modeling
Cramer, Christopher J.
Truhlar, Donald G.
[J]. ACCOUNTS OF CHEMICAL RESEARCH, 2008, 41 (06) : 760 - 768
[10] The excited-state multiple proton transfer mechanism of the 7-hydroxyquinoline-(CH3OH)3 cluster
Cui, Yanling
Zhao, Hong
Zhao, Jinfeng
Li, Pengyu
Song, Peng
Xia, Lixin
[J]. NEW JOURNAL OF CHEMISTRY, 2015, 39 (12) : 9910 - 9917

← 1 2 3 4 5 6 7 →