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Exploring and elaborating the excited state mechanism of a novel AIE material 2-(5-(4-carboxyphenyl)-2-hydroxyphenyl)benzothiazole
Zhang, Qiaoli1; Yang, Guang2; Jia, Min1; Song, Xiaoyan1; Zhao, Jinfeng3
Corresponding AuthorZhang, Qiaoli(qlzhang371@126.com)
KeywordIntramolecular hydrogen bond Frontier molecular orbital Charge density difference Excited state proton transfer Transition state
Source PublicationSTRUCTURAL CHEMISTRY
2018-12-01
ISSN1040-0400
DOI10.1007/s11224-018-1161-x
Volume29Issue:6Pages:1767-1773
WOS SubjectChemistry, Multidisciplinary ; Chemistry, Physical ; Crystallography
WOS Research AreaChemistry ; Crystallography
WOS KeywordINTRAMOLECULAR PROTON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; CHARGE-TRANSFER ; SOLVENT ; FLUORESCENCE ; TDDFT ; SINGLE ; RELAY
AbstractA novel aggregation-induced emission material 2-(5-(4-carboxyphenyl)-2-hydroxyphenyl)benzothiazole (2-CHBT) has been investigated based on density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. Via reduced density gradient (RDG) versus sign((2)) analyses, we firstly verify the formation of intramolecular hydrogen bond in 2-CHBT system. Analyzing the primary geometrical parameters in 2-CHBT and comparing the changes about infrared (IR) vibrational spectra, we confirm that the hydrogen bond O-HN is strengthened in the S-1 state upon excitation. Exploring photo-excitation process, the frontier molecular orbitals (MOs) and charge density difference (CDD) analyses have been performed using TDDFT/B3LYP/TZVP theoretical level, based on which we verify the charge transfer phenomenon referring to the S0S1 transition. And the CDD around the hydrogen bond moiety provides the tendency of ESIPT for 2-CHBT molecule. Comparing the energy gap between HOMO and LUMO orbitals in cyclohexane, toluene, chloroform, and DMSO solvents, we predict the ESIPT reaction might be more active in non-polar solvents. In addition, constructing potential energy curves and searching transition state (TS) structures, we further clarify the ESIPT mechanism and verify that non-polar solvents might facilitate the ESIPT process. Our simulated results reappear experimental spectral results and successfully explain experimental phenomenon.
Language英语
WOS IDWOS:000451767200018
PublisherSPRINGER/PLENUM PUBLISHERS
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166513
Collection中国科学院大连化学物理研究所
Corresponding AuthorZhang, Qiaoli
Affiliation1.North China Univ Water Resources & Elect Power, Sch Math & Stat, Zhengzhou 450046, Henan, Peoples R China
2.Jiaozuo Univ, Basic Teaching Dept, Jiaozuo 454000, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Qiaoli,Yang, Guang,Jia, Min,et al. Exploring and elaborating the excited state mechanism of a novel AIE material 2-(5-(4-carboxyphenyl)-2-hydroxyphenyl)benzothiazole[J]. STRUCTURAL CHEMISTRY,2018,29(6):1767-1773.
APA Zhang, Qiaoli,Yang, Guang,Jia, Min,Song, Xiaoyan,&Zhao, Jinfeng.(2018).Exploring and elaborating the excited state mechanism of a novel AIE material 2-(5-(4-carboxyphenyl)-2-hydroxyphenyl)benzothiazole.STRUCTURAL CHEMISTRY,29(6),1767-1773.
MLA Zhang, Qiaoli,et al."Exploring and elaborating the excited state mechanism of a novel AIE material 2-(5-(4-carboxyphenyl)-2-hydroxyphenyl)benzothiazole".STRUCTURAL CHEMISTRY 29.6(2018):1767-1773.
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