A TDDFT study on the hydrogen-bonding effect on ESIPT mechanism for [2,2′-bipyridyl]-3,3′-diol-(H2O)n (n =0, 1, 2) clusters: single or double?

被引：3

作者：

Su, Shenyang ^{[1
]}

Fang, Hua ^{[1
]}

机构：

[1] Nanjing Forestry Univ, Coll Sci, Dept Chem & Mat Sci, Nanjing 210037, Peoples R China

来源：

MOLECULAR PHYSICS | 2020年 / 118卷 / 16期

关键词：

Excited-state intramolecular proton transfer; hydrogen bond; electronic spectrum; potential energy surface; DOUBLE-PROTON-TRANSFER; EXCITED-STATE SINGLE; FLUORESCENT-PROBE; SENSING MECHANISM; TD-DFT; DYNAMICS; SOLVENTS; WATER; PEROXYNITRITE; DEPENDENCE;

D O I：

10.1080/00268976.2020.1730990

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：

The excited-state intramolecular proton transfer (ESIPT) mechanisms of [2,2 '-bipyridyl]-3,3 '-diol (BP(OH)(2)) in gas are studied by using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. The intramolecular hydrogen bond (H-bond) is strengthened in the first excited-state in view of the structural parameters and infrared (IR) vibrational frequencies. The enhanced intramolecular H-bond is favourable for ESIPT process. The effect of the extra intermolecular H-bond between BP(OH)(2) and water on ESIPT is considered. The potential energy surfaces, molecular electrostatic potential, topological analysis, frontier molecular orbitals, absorption and fluorescence spectra are investigated. Our calculated results show that the intermolecular H-bond enhances the intramolecular H-bond, changes the mechanism and decreases the barrier height of ESIPT process.

引用

页数：13

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