| Identifying the role of intramolecular charge transfer and excited-state proton transfer in fluorescence mechanism for an azido-based chemosensor | |
| Zhao, Ningjiu1; Li, Yang1,2; Jia, Yan1; Li, Peng1 | |
| 刊名 | Journal of physical chemistry c
 |
| 2018-11-22 | |
| 卷号 | 122期号:46页码:26576-26583 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/acs.jpcc.8b06185 |
| 通讯作者 | Zhao, ningjiu(zhaonj@dicp.ac.cn) ; Li, peng(pengl@dicp.ac.cn) |
| 英文摘要 | In the present work, the fluorescence enhancement mechanism of h2s chemosensor 2-(2-azidophenyl)-1-(p-tolyl)-1h-phenanthro[9,10-d]imidazole (p-n3) has been investigated in detail by the density functional theory (dft) and time-dependent dft (tddft) methods. the excitation/emission energies which were calculated using the tddft method can simulate the experimental spectra well. the potential energy barrier of ca. 10 kcal/mol for the forward excited-state intramolecular proton transfer (esipt) and that of <2 kcal/mol for the reversed esipt of the product of the chemosensor sensing h2s (p-nh2) have been estimated, respectively. it shows that the reversed esipt can occur more easily than the forward one, and the proton-transferred tautomer (p-nh2-pt) is supposed to be not the dominant emission species in this system. in addition, by analyzing the electronic and geometrical structures, the large stokes-shift observed in the experiment is regarded to be derived from a significant geometry rearrangement upon photoexcitation. furthermore, when comparing p-nh2 with p-n3, it is found that in the first singlet excited state the twisting is not energetically favorable for p-nh2, whereas p-n3 can easily twist in which the intersystem crossing can occur, that is responsible for the weak fluorescence of p-n3. the results shed light on the photophysics of azido-based chemosensors and help to inspire the design for novel chemosensors. |
| WOS关键词 | HYDROGEN-SULFIDE ; TD-DFT ; SENSING MECHANISM ; ESIPT ; PROBE ; H2S ; CHROMOPHORES ; ACTIVATION ; CONTINUUM ; MEDIATOR |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| WOS类目 | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| 语种 | 英语 |
| 出版者 | AMER CHEMICAL SOC |
| WOS记录号 | WOS:000451495600032 |
| 内容类型 | 期刊论文 |
| URI标识 | http://www.corc.org.cn/handle/1471x/2373058 |
| 专题 | 大连化学物理研究所 |
| 通讯作者 | Zhao, Ningjiu; Li, Peng |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Ningjiu,Li, Yang,Jia, Yan,et al. Identifying the role of intramolecular charge transfer and excited-state proton transfer in fluorescence mechanism for an azido-based chemosensor[J]. Journal of physical chemistry c,2018,122(46):26576-26583. |
| APA | Zhao, Ningjiu,Li, Yang,Jia, Yan,&Li, Peng.(2018).Identifying the role of intramolecular charge transfer and excited-state proton transfer in fluorescence mechanism for an azido-based chemosensor.Journal of physical chemistry c,122(46),26576-26583. |
| MLA | Zhao, Ningjiu,et al."Identifying the role of intramolecular charge transfer and excited-state proton transfer in fluorescence mechanism for an azido-based chemosensor".Journal of physical chemistry c 122.46(2018):26576-26583. |
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