Home  |  About this Journal  |  Authors  |  Referees  |  Editors  |  Contact us  |  中文版
Cite this article as: YI Pinggui,ZHANG Zhiyu,TAO Hongwen,LI Yangyang,LI Qing,PENG Wenyu,LI Yuru. Subsituent effects on intramolecular hydrogen bond and proton transfer in 2-(2-hydroxyphenyl)benzothiazole: DFT and TD DFT research [J]. J. At. Mol. Phys.(原子与分子物理学报), 2020, 37: 25 (in Chinese)
Subsituent effects on intramolecular hydrogen bond and proton transfer in 2-(2-hydroxyphenyl)benzothiazole: DFT and TD DFT research
Hits 118  Download times 54  Received:March 11, 2019  Revised:April 23, 2019
View Full Text  View/Add Comment  Download reader
DOI   
Key Words   2-(2-Hydroxyphenyl)benzothiazole  Hydrogen bond  ESIPT  DFT  Potential energy curves
Author NameAffiliationE-mail
YI Pinggui Hunan University of Science and Technology pgyi@hnust.cn 
ZHANG Zhiyu Hunan University of Science and Technology 15272049659@qq.com 
TAO Hongwen Hunan University of Science and Technology hwtao@hnust.edu.cn 
LI Yangyang Hunan University of Science and Technology 2282939940@qq.com 
LI Qing Hunan University of Science and Technology 2920341992@qq.com 
PENG Wenyu Hunan University of Science and Technology 1254421085@qq.com 
LI Yuru Hunan University of Science and Technology 18203865347@163.com 
Abstract
    The ground state intramolecular proton transfer(GSIPT) and excited state intramolecular proton transfer(ESIPT) reactions of 2-(2-Hydroxyphenyl)benzothiazole(HBT) and its derivatives with electron-donating substituent hydroxyl or electron-withdrawing substituent aldehyde group introduced in meta or para position of hydroxyl in benzene ring have been studied by using density functional theory (DFT) and time-dependent density functional theory(TD DFT) methods, the influence of electronic effects and positions of substituent groups on the intramolecular hydrogen bonds and proton transfer reactions have been explored, the IR vibration spectra and electron spectra of all molecules have been also simulated. The results show that HBT and its derivatives can form intramolecular hydrogen bonds, and which will be obvious enhanced in the excited state. The enol form is the normal form in the ground state, but the keto form is the stable structure in the excited state. The maximum absorption and emission peak of each compound are all mainly ascribed to the transition of electron from frontier molecular orbital HOMO to LUMO. The GSIPT is hard to occur because of the high reaction energy barrier. However, the reaction energy barrier is very low and ESIPT is easy to happen in the excited state for all HBT compounds. In addition, the hydrogen bond strength, relative stability of tautomers, electronic spectra and energy barrier of proton transfer are all affected by the electronic effect of substituent as well as the the substitutional positions with a certain extent.

You are the 47456 visitor.

Copyright @ 2007Editorial Office of Journal of Atomic and Molecular Physics
Address: Institute of Atomic and Molecular Physics, Sichuan University  Postcode: Chengdu 610065
Tel:QQ: 3094757965  Fax:  E-mail: jamp@scu.edu.cn
Beijing E-Tiller Co., Ltd.