DICP OpenIR
Theoretical exploration about excited state proton transfer mechanism for a series of phenol-quinoline compounds
Zhang, Tianjie1; Yang, Guang2; Jia, Min1; Song, Xiaoyan1; Yang, Dapeng1,3
Corresponding AuthorZhang, Tianjie(zzhsztj@163.com)
KeywordESIPT intramolecular hydrogen bond IR spectra MOs potential energy curves
Source PublicationJOURNAL OF THE CHINESE CHEMICAL SOCIETY
2019-04-01
ISSN0009-4536
DOI10.1002/jccs.201800256
Volume66Issue:4Pages:371-376
Funding ProjectAid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China[2014GGJS2-83] ; Key Scientific Research Project of Colleges and Universities of Henan Province of China[18A140023] ; Key Scientific Research Project of Colleges and Universities of Henan Province of China[16B140002] ; Science and Technology Research Project of Henan Province[172102210391]
Funding OrganizationAid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordDENSITY-FUNCTIONAL THEORY ; FLUORESCENCE ; SINGLE
AbstractIn the present work, three novel phenols (10a,11-dihydro-4bH-indeno[1,2-b]quinolin-4-ol (1), 5,6-dihydro-benzo[c]acridin-1-ol (2), and 5,5,7,7a-tetrahydro-4aH-13-aza-benzo[3,4]cyclohepta[1,2-b]naphthalene-1-ol (3)) have been explored theoretically in detail. Using density functional theory (DFT) and time-dependent DFT (TDDFT) methods, we inquire into the intramolecular hydrogen-bonding interactions and the excited-state intramolecular proton transfer (ESIPT) process. Exploring the steady-state absorption and emission spectra under TDDFT/B3LYP/TZVP theoretical level in acetonitrile solvent, our calculated results demonstrate an experimental phenomenon. Based on analysis of the variations of geometrical parameters and infrared (IR) vibrational spectra, we confirm that O-HN should be strengthened in the S-1 state. Investigating the frontier molecular orbitals (MOs) and the charge density difference (CDD) maps, it can be confirmed that the charge redistribution facilitates the tendency of the ESIPT process for 1, 2, and 3 systems. By constructing potential energy curves, we confirm that the proton transfer should occur in the S-1 state. In particular, the ESIPT for 2 and 3 systems are nonbarrier processes in the S-1 state, which confirms that ESIPT should be exothermal spontaneously. This work explains previous experimental results and makes a reasonable assumption about the ESIPT mechanism for 1, 2 and 3 systems. We sincerely hope our work can facilitate understanding and promoting applications about them in future.
Language英语
Funding OrganizationAid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province
WOS IDWOS:000467987200004
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/171852
Collection中国科学院大连化学物理研究所
Corresponding AuthorZhang, Tianjie
Affiliation1.North China Univ Water Resources & Elect Power, Sch Math & Stat, Zhengzhou 450046, Henan, Peoples R China
2.Jiaozuo Univ, Basic Teaching Dept, Jiaozuo, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Tianjie,Yang, Guang,Jia, Min,et al. Theoretical exploration about excited state proton transfer mechanism for a series of phenol-quinoline compounds[J]. JOURNAL OF THE CHINESE CHEMICAL SOCIETY,2019,66(4):371-376.
APA Zhang, Tianjie,Yang, Guang,Jia, Min,Song, Xiaoyan,&Yang, Dapeng.(2019).Theoretical exploration about excited state proton transfer mechanism for a series of phenol-quinoline compounds.JOURNAL OF THE CHINESE CHEMICAL SOCIETY,66(4),371-376.
MLA Zhang, Tianjie,et al."Theoretical exploration about excited state proton transfer mechanism for a series of phenol-quinoline compounds".JOURNAL OF THE CHINESE CHEMICAL SOCIETY 66.4(2019):371-376.
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
[Zhang, Tianjie]'s Articles
[Yang, Guang]'s Articles
[Jia, Min]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhang, Tianjie]'s Articles
[Yang, Guang]'s Articles
[Jia, Min]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhang, Tianjie]'s Articles
[Yang, Guang]'s Articles
[Jia, Min]'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.