DICP OpenIR
Theoretical elaboration about the excited state dynamical behaviors for a novel fluorescent sensor
Zhang, Tianjie1; Zhang, Qiaoli1; Lu, Xuemei2; Jia, Min1; Song, Xiaoyan1; Yang, Dapeng1,3
Corresponding AuthorYang, Dapeng(dpyang_ncwu@163.com)
Keywordcharge redistribution ESIPT intramolecular hydrogen bond potential energy curves
Source PublicationJOURNAL OF PHYSICAL ORGANIC CHEMISTRY
2019-05-01
ISSN0894-3230
DOI10.1002/poc.3931
Volume32Issue:5Pages:7
Funding ProjectKey Scientific Research Project of Colleges and Universities of Henan Province of China[18A140023]
Funding OrganizationKey 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 ; 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 ; 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 ; 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
WOS SubjectChemistry, Organic ; Chemistry, Physical
WOS Research AreaChemistry
WOS KeywordDOUBLE-PROTON-TRANSFER ; CHARGE-TRANSFER ; HYDROGEN-BOND ; TRANSFER MECHANISM ; ESIPT REACTION ; TDDFT ; INSIGHTS ; SINGLE ; LIQUID
AbstractUsing the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, we theoretically explore a novel fluorescent sensor molecule (abbreviated as "2") (Sensors Actuat B-Chem. 2018, 263, 585). Because of its symmetry, three stable structures can be located, ie, 2-enol, 2-SPT, and 2-DPT forms in both S-0 and S-1 states. Via comparing the bond lengths and bond angles involved in the hydrogen bonding moieties, we find the dual intramolecular hydrogen bonds should be strengthened in the S-1 state. And based on infrared (IR) vibrational simulations, we further confirm the strengthening dual hydrogen bonds. Upon the photo-excitation process, the charge redistribution via frontier molecular orbitals (MOs) reveals the tendency of excited state intramolecular proton transfer (ESIPT) reaction. In addition, the constructed S-0-state and S-1-state potential energy curves demonstrate that the excited state single proton transfer (ESSPT) should be the most supported one from 2-enol to 2-SPT form. In view of the S-1-state stable 2-SPT and 2-DPT structures as well as the fluorescence peaks of them, we can further confirm the ESSPT mechanism for 2 chemosensor. This work not only clarifies the excited state behaviors of 2 system but also successfully explain the previous experimental phenomenon.
Language英语
Funding OrganizationKey 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 ; 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 ; 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 ; 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
WOS IDWOS:000465024000004
PublisherWILEY
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/165539
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 Phys & Elect, Zhengzhou 450046, Henan, Peoples R China
2.Northeastern Univ, Sch Met, Shenyang, Liaoning, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Tianjie,Zhang, Qiaoli,Lu, Xuemei,et al. Theoretical elaboration about the excited state dynamical behaviors for a novel fluorescent sensor[J]. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2019,32(5):7.
APA Zhang, Tianjie,Zhang, Qiaoli,Lu, Xuemei,Jia, Min,Song, Xiaoyan,&Yang, Dapeng.(2019).Theoretical elaboration about the excited state dynamical behaviors for a novel fluorescent sensor.JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,32(5),7.
MLA Zhang, Tianjie,et al."Theoretical elaboration about the excited state dynamical behaviors for a novel fluorescent sensor".JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 32.5(2019):7.
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