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

文献类型：期刊论文

作者Zheng, Rui1; Wang, Yusheng1; Song, Nahong4; Yang, Dapeng1,2; Yang, Guang2; Zhao, Jinfeng3
刊名JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
出版日期2018
卷号31期号:1
关键词Excited State Proton Transfer Frontier Molecular Orbitals Intramolecular Hydrogen Bond Potential Energy Curves
ISSN号0894-3230
DOI10.1002/poc.3729
文献子类Article
英文摘要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.
WOS关键词DENSITY-FUNCTIONAL THEORY ; CHARGE-TRANSFER ; TRANSFER MECHANISMS ; ANISOTROPIC DIELECTRICS ; TRIPLET VINYLNITRENE ; FLUORESCENCE PROBE ; ELECTRON-TRANSFER ; ESIPT MECHANISM ; HYDROGEN-BOND ; PHOTOPHYSICS
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000417928400005
出版者WILEY
源URL[http://cas-ir.dicp.ac.cn/handle/321008/169236]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Yang, Dapeng
作者单位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
推荐引用方式
GB/T 7714		 Zheng, Rui,Wang, Yusheng,Song, Nahong,et al. Solvent controlling excited state proton transfer reaction in quinoline/isoquinoline-pyrazole isomer QP-I: A theoretical study[J]. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2018,31(1).
APA Zheng, Rui,Wang, Yusheng,Song, Nahong,Yang, Dapeng,Yang, Guang,&Zhao, Jinfeng.(2018).Solvent controlling excited state proton transfer reaction in quinoline/isoquinoline-pyrazole isomer QP-I: A theoretical study.JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,31(1).
MLA Zheng, Rui,et al."Solvent controlling excited state proton transfer reaction in quinoline/isoquinoline-pyrazole isomer QP-I: A theoretical study".JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 31.1(2018).

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来源：大连化学物理研究所

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