DICP OpenIR
Solvent controlling excited state proton transfer reaction in quinoline/isoquinoline-pyrazole isomer QP-I: A theoretical study
Yang, Dapeng1,2; Yang, Guang2; Zhao, Jinfeng3; Song, Nahong4; Zheng, Rui1; Wang, Yusheng1
KeywordExcited State Proton Transfer Frontier Molecular Orbitals Intramolecular Hydrogen Bond Potential Energy Curves
Source PublicationJOURNAL OF PHYSICAL ORGANIC CHEMISTRY
2018
ISSN0894-3230
DOI10.1002/poc.3729
Volume31Issue:1
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Organic ; Chemistry, Physical
WOS Research AreaChemistry
WOS KeywordDENSITY-FUNCTIONAL THEORY ; CHARGE-TRANSFER ; TRANSFER MECHANISMS ; ANISOTROPIC DIELECTRICS ; TRIPLET VINYLNITRENE ; FLUORESCENCE PROBE ; ELECTRON-TRANSFER ; ESIPT MECHANISM ; HYDROGEN-BOND ; PHOTOPHYSICS
AbstractIn 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.
Language英语
WOS IDWOS:000417928400005
PublisherWILEY
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/169237
Collection中国科学院大连化学物理研究所
Corresponding AuthorYang, Dapeng
Affiliation1.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
Recommended Citation
GB/T 7714
Yang, Dapeng,Yang, Guang,Zhao, Jinfeng,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 Yang, Dapeng,Yang, Guang,Zhao, Jinfeng,Song, Nahong,Zheng, Rui,&Wang, Yusheng.(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 Yang, Dapeng,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).
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Yang, Dapeng]'s Articles
[Yang, Guang]'s Articles
[Zhao, Jinfeng]'s Articles
Baidu academic
Similar articles in Baidu academic
[Yang, Dapeng]'s Articles
[Yang, Guang]'s Articles
[Zhao, Jinfeng]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Yang, Dapeng]'s Articles
[Yang, Guang]'s Articles
[Zhao, Jinfeng]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.