The excited state hydrogen bond and proton transfer mechanism of a novel dye CS-Azine
文献类型：期刊论文
| 作者 | Zhang, Qiaoli1; Yang, Dapeng1,3; Jia, Min1; Yang, Guang2; Song, Xiaoyan1 |
| 刊名 | JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
 |
| 出版日期 | 2019-02-01 |
| 卷号 | 32期号:2页码:8 |
| 关键词 | charge redistribution intramolecular hydrogen bond potential energy curves |
| ISSN号 | 0894-3230 |
| DOI | 10.1002/poc.3894 |
| 通讯作者 | Jia, Min(jiamin4138@126.com) |
| 英文摘要 | In this work, based on density functional theory (DFT) and time-dependent DFT (TDDFT) methods, we theoretically explore the excited state behavior for a novel dye molecule 3,3 '-(5,5 '-((1E,1E ')-hydrazine-1,2-diylidenebis (methanylylidene))bis(2-morpholinothiazole-5,4-diyl))bis(4-hydroxy-2H-chromen-2-one) (CS-Azine). Coupling with atoms in molecules, we investigate the intramolecular dual hydrogen bonds of CS-Azine system and verify the formation of them. Via study the primary bond distances, bond angle, and infrared vibrational spectra involved in hydrogen bonding moieties, we find O1-H2 center dot center dot center dot N3 and O4-H5 center dot center dot center dot N6 of CS-Azine should be strengthened in the S-1 state. When exploring the photo-excitation process, we confirm that the charge redistribution around hydrogen bonding moieties reveals the tendency of ESIPT reaction. To further investigate whether single or double proton transfer occurs in the S-1 state, we consider two kinds of reaction paths (ie, the stepwise and synergetic ESIPT reactions). And the constructed potential energy curves demonstrate that only the single proton transfer reaction should be the most supported in the S-1 state from CS-Azine to CS-Azine-SPT form due to the low potential energy barrier. This work not only clarifies the excited state behavior and mechanism about CS-Azine system but also paves the way for further applying CS-Azine dye in future. |
| WOS关键词 | INTRAMOLECULAR CHARGE-TRANSFER ; SENSING MECHANISM ; TD-DFT ; SOLVENT ; TDDFT ; CHEMOSENSOR ; DFT/TDDFT ; SINGLE ; RELAY ; PROBE |
| 资助项目 | Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China[2014GGJS-283] ; Science and Technology Research Project of Henan Province[172102210391] ; Key Scientific Research Project of Colleges and Universities of Henan Province of China[16B140002] ; Key Scientific Research Project of Colleges and Universities of Henan Province of China[18A140023] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000456196700006 |
| 出版者 | WILEY |
| 资助机构 | 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 ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; 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 ; 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 ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; 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 ; 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 ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; 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 ; 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 ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; 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 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/166248]  |
| 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 | Jia, Min |
| 作者单位 | 1.North China Univ Water Resources & Elect Power, Coll 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, Dalian, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Qiaoli,Yang, Dapeng,Jia, Min,et al. The excited state hydrogen bond and proton transfer mechanism of a novel dye CS-Azine[J]. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2019,32(2):8. |
| APA | Zhang, Qiaoli,Yang, Dapeng,Jia, Min,Yang, Guang,&Song, Xiaoyan.(2019).The excited state hydrogen bond and proton transfer mechanism of a novel dye CS-Azine.JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,32(2),8. |
| MLA | Zhang, Qiaoli,et al."The excited state hydrogen bond and proton transfer mechanism of a novel dye CS-Azine".JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 32.2(2019):8. |
入库方式： OAI收割
来源：大连化学物理研究所
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