Molecular Design for Electron-Driven Double-Proton Transfer: A New Scenario for Excited-State Proton-Coupled Electron Transfer
文献类型：期刊论文
| 作者 | Meng, Qingchi1,3; Ren, Guanghua1,3; Zhao, Jinfeng1; Chu, Tianshu1,2 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2018-11-29 |
| 卷号 | 122期号:47页码:9191-9198 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.8b09264 |
| 通讯作者 | Chu, Tianshu(tschu@dicp.ac.cn) |
| 英文摘要 | Proton-coupled electron transfer (PCET) reactions play important roles in solar energy conversion processes. Designing efficient artificial photosystems with PCET mechanisms is a promising solution for the growing demands of energy resources. Compared to ground states, inducing the PCET reactions directly from electronically excited states, named excited-state PCET (ES-PCET) reactions, is a more direct and efficient avenue to the formation of solar fuels. Here, based on benzimidazole phenolic derivatives, we have designed and studied some molecular structures that can undergo the electron-driven double-proton transfer (EDDPT) reactions within the ES-PCET framework. According to our DFT/TDDFT calculation results, the two protons transfer in a stepwise manner in the EDDPT process, and compared to the common way of electron-driven single-proton transfer (EDSPT) reactions, the proton transfer in the EDDPT process not only has a smaller energy barrier but also experiences a longer transferring distance, which has beneficial effects on producing solar fuels. The study of ES-PCET reactions under the mechanism of EDDPT may cast light on the regulation of proton transfer at defined distances and time scales, which is important in energy conversion processes. |
| WOS关键词 | BASIS-SETS ; THERMOCHEMISTRY ; PEROXYNITRITE ; MECHANISMS ; OXIDATION ; PCET |
| 资助项目 | National Natural Science Foundation of China[11604333] ; Science Challenging Program[JCKY2016212A501] ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS[SKLMRD-K201817] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000451933300005 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenging Program ; Science Challenging Program ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenging Program ; Science Challenging Program ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenging Program ; Science Challenging Program ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenging Program ; Science Challenging Program ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/166510]  |
| 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 | Chu, Tianshu |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Qingdao Univ, Inst Computat Sci & Engn, Lab New Fiber Mat & Modern Text, Growing Base State Key Lab, Qingdao 266071, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Meng, Qingchi,Ren, Guanghua,Zhao, Jinfeng,et al. Molecular Design for Electron-Driven Double-Proton Transfer: A New Scenario for Excited-State Proton-Coupled Electron Transfer[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2018,122(47):9191-9198. |
| APA | Meng, Qingchi,Ren, Guanghua,Zhao, Jinfeng,&Chu, Tianshu.(2018).Molecular Design for Electron-Driven Double-Proton Transfer: A New Scenario for Excited-State Proton-Coupled Electron Transfer.JOURNAL OF PHYSICAL CHEMISTRY A,122(47),9191-9198. |
| MLA | Meng, Qingchi,et al."Molecular Design for Electron-Driven Double-Proton Transfer: A New Scenario for Excited-State Proton-Coupled Electron Transfer".JOURNAL OF PHYSICAL CHEMISTRY A 122.47(2018):9191-9198. |
入库方式： OAI收割
来源：大连化学物理研究所
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