Exploring and elaborating the excited state mechanism of a novel AIE material 2-(5-(4-carboxyphenyl)-2-hydroxyphenyl)benzothiazole
文献类型：期刊论文
| 作者 | Zhang, Qiaoli1; Zhao, Jinfeng3; Yang, Guang2; Jia, Min1; Song, Xiaoyan1 |
| 刊名 | STRUCTURAL CHEMISTRY
 |
| 出版日期 | 2018-12-01 |
| 卷号 | 29期号:6页码:1767-1773 |
| 关键词 | Intramolecular hydrogen bond Frontier molecular orbital Charge density difference Excited state proton transfer Transition state |
| ISSN号 | 1040-0400 |
| DOI | 10.1007/s11224-018-1161-x |
| 通讯作者 | Zhang, Qiaoli(qlzhang371@126.com) |
| 英文摘要 | A 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. |
| WOS关键词 | INTRAMOLECULAR PROTON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; CHARGE-TRANSFER ; SOLVENT ; FLUORESCENCE ; TDDFT ; SINGLE ; RELAY |
| WOS研究方向 | Chemistry ; Crystallography |
| 语种 | 英语 |
| WOS记录号 | WOS:000451767200018 |
| 出版者 | SPRINGER/PLENUM PUBLISHERS |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/166512]  |
| 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 | Zhang, Qiaoli |
| 作者单位 | 1.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 |
| 推荐引用方式 GB/T 7714 | Zhang, Qiaoli,Zhao, Jinfeng,Yang, Guang,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,Zhao, Jinfeng,Yang, Guang,Jia, Min,&Song, Xiaoyan.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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