文献类型：期刊文献

英文题名：Solvent controlling excited state proton transfer reaction in quinoline/isoquinoline-pyrazole isomer QP-I: A theoretical study

作者：Yang, Dapeng[1,2];Yang, Guang[2];Zhao, Jinfeng[3];Song, Nahong[4];Zheng, Rui[1];Wang, Yusheng[1]

第一作者：Yang, Dapeng

通讯作者：Yang, DP[1]

机构：[1]North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou, Henan, Peoples R China;[2]Jiaozuo Univ, Dept Basic Sci, Jiaozuo, Peoples R China;[3]Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Theoret & Computat Chem, Dalian, Peoples R China;[4]Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou, Henan, Peoples R China

第一机构：North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou, Henan, Peoples R China

通讯机构：[1]corresponding author), North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou, Henan, Peoples R China.

年份：2018

卷号：31

期号：1

外文期刊名：JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

收录：;EI(收录号：20172503802296);Scopus(收录号：2-s2.0-85020541721);WOS:【SCI-EXPANDED(收录号:WOS:000417928400005)】；

基金：National Natural Science Foundation of China, Grant/Award Number: 11404112 and 11604333; Key Scientific Research Project of Colleges and Universities of Henan Province of China, Grant/Award Number: 16A140024 and 16B140002

语种：英文

外文关键词：excited state proton transfer; frontier molecular orbitals; intramolecular hydrogen bond; potential energy curves

摘要：In this present work, we theoretically study the excited state intramolecular proton transfer (ESIPT) mechanism about a quinoline/isoquinoline-pyrazole isomer QP-I system. Compared with previous experimental results, our calculated results reappear previous data, which further confirm the theoretical level we used is reasonable. We mainly adopt 2 kinds of solvents (nonpolar cyclohexane and polar acetonitrile) to explore solvents effects on this system. Through reduced density gradient (RDG) function, the intramolecular hydrogen bond N1H2N3 has been confirmed existing in both S-0 and S-1 states, although the distance between H2 and N3 is not short. In addition, the strengthening N1H2N3 in the S-1 state provides possibility for ESIPT. Explorations about charge redistribution reveal the trend of ESIPT, and frontier orbital gap reflects the reactivity in polar and nonpolar solvents. The constructing potential energy curves reveal that potential energy barriers could be controlled and regulated by solvent polarity.