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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
Corresponding AuthorChu, Tianshu(tschu@dicp.ac.cn)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2018-11-29
ISSN1089-5639
DOI10.1021/acs.jpca.8b09264
Volume122Issue:47Pages:9191-9198
Funding ProjectNational 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]
Funding OrganizationNational 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
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordBASIS-SETS ; THERMOCHEMISTRY ; PEROXYNITRITE ; MECHANISMS ; OXIDATION ; PCET
AbstractProton-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.
Language英语
Funding OrganizationNational 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
WOS IDWOS:000451933300005
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166511
Collection中国科学院大连化学物理研究所
Corresponding AuthorChu, Tianshu
Affiliation1.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
Recommended Citation
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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