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	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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