原子与分子物理学报2018，Vol.35Issue(1)：13-20,8.DOI:10.3969/j.issn.1000-0364.2018.01.003
10-羟基苯并喹啉激发态分子内质子转移取代基效应的理论研究
Theoretical study on substituent effects in excited state intramolecular proton transfer processes of 10-hydroxybenzo[h]quinoline
摘要
Abstract
The intramolecular proton transfer processes of 10 -Hydroxybenzo[h]quinoline(HBQ) compounds have been studied by using DFT and TDDFT methods, and the substituent effects existed in the intramolecular proton transfer reactions have been explored. The calculated results show that HBQ compounds can form intramo-lecular hydrogen bonds,which can be significantly strengthened in the excited state. In the ground state,the e-nol form is the normal form,but the keto form is the normal form in the excited state. The maximum absorption peaks and emission peaks of each compound are mainly caused by the transition of electrons from HOMO to LU-MO. Because the GSIPT(enol form→keto form) barrier is very high, the proton transfer process is hard to oc-cur. However,in the excited state,there is only a low-barrier ESIPT curve for HBQ compounds,and the barri-er decreases when the substituent is electron withdrawing, so the electron withdrawing substituent is in favor of ESIPT. Substituent effects affect the spectral properties of HBQ compounds.关键词
10-羟基苯并喹啉/氢键/激发态分子内质子转移/前线分子轨道/势能曲线Key words
HBQ/ESIPT/Hydrogen bond/Frontier molecular orbitals/Potential energy curves分类
化学化工引用本文复制引用
刘武,易平贵,于贤勇,李桃梅,段海潮,李洋洋..10-羟基苯并喹啉激发态分子内质子转移取代基效应的理论研究[J].原子与分子物理学报,2018,35(1):13-20,8.基金项目
国家自然科学基金(21172066,20971041) （21172066,20971041）
湖南省高校科技创新团队项目(湘教通[2012] 318) （湘教通[2012] 318）
