Molecular design for electron-driven double-proton transfer: a new scenario for excited-state proton-coupled electron transfer | |
Ren, Guanghua1,3; Meng, Qingchi1,3; Zhao, Jinfeng1; Chu, Tianshu1,2 | |
刊名 | Journal of physical chemistry a |
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 |
WOS研究方向 | Chemistry ; Physics |
WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
语种 | 英语 |
出版者 | AMER CHEMICAL SOC |
WOS记录号 | WOS:000451933300005 |
内容类型 | 期刊论文 |
URI标识 | http://www.corc.org.cn/handle/1471x/2373016 |
专题 | 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 | Ren, Guanghua,Meng, Qingchi,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 | Ren, Guanghua,Meng, Qingchi,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 | Ren, Guanghua,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. |
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