QIBEBT-IR  > 先进材料理论与模拟团队(过去)
"Watching" the Dark State in Ultrafast Nonadiabatic Photoisomerization Process of a Light-Driven Molecular Rotary Motor
Pang, Xiaojuan1,2; Cui, Xueyan1,2; Hu, Deping3; Jiang, Chenwei1,2; Zhao, Di1,2; Lan, Zhenggang3; Li, Fuli1,2
2017-02-16
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
Volume121Issue:6Pages:1240-1249
AbstractPhotoisomerization dynamics of a light-driven molecular rotary motor, 9-(2-methyl-2,3-dihydro-1H-cyclopenta[a]naphthalen-1-ylidene)-9H-fluorene, is investigated with trajectory surface-hopping dynamics at the semiempirical OM2/MRCI level. The rapid population decay of the S-1 excited state for the M isomer is observed, with two different decay time scales (500 fs and 1.0 ps). By weighting the contributions of fast and slow decay trajectories, the averaged lifetime of the S-1 excited state is about 710 fs. The calculated quantum yield of the M-to-P photoisomerization of this molecular rotary motor is about 59.9%. After the S-0 -> S-1, excitation, the dynamical process of electronic decay is followed by twisting about the central C=C double bond and the motion of pyramidalization at the carbon atom of the stator-axle linkage. Although two S-0/S-1 minimum-energy conical intersections are obtained at the OM2/MRCI level, only one conical intersection is found to be responsible for the nonadiabatic dynamics. The existence of "dark state" in the molecular rotary motor is confirmed through the simulated time-resolved fluorescence emission spectrum. Both quenching and red shift of fluorescence emission spectrum observed by Conyard et al. [Conyard, J.; Addison, K.; Heisler, I. A.; Cnossen, A.; Browne, W.R.; Feringa, B. L.; Meech, S.R. Nat. Chem. 2012, 4, 547-551; Conyard, J.; Conssen, A.; Browne, W. R.; Feringa, B. L.; Meech, S. R. J. Am. Chem. Soc. 2014, 136, 9692-9700] are well understood. We find that this "dark state" in the molecular rotary motor is not a new electronic state, but the "dark region" with low oscillator strength on the initial S-1 state.
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1021/acs.jpca.6b12253
WOS KeywordCONICAL INTERSECTIONS ; SEMIEMPIRICAL METHODS ; AB-INITIO ; UNIDIRECTIONAL ROTATION ; COMPUTATIONAL DESIGN ; WORKING MECHANISM ; RATE ACCELERATION ; PROTON-TRANSFER ; DYNAMIC CONTROL ; DECAY DYNAMICS
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Physics
Funding OrganizationNatural Science Foundation of China(21203144 ; Doctoral Fund of Ministry of Education of China(20120201120056) ; Fundamental Research Funds for the Central Universities(xjj2016053) ; HPC Platform in Xi'an Jiaotong University ; China Scholarship Council ; Distinguished Young Scholars from the Natural Science Foundation of Shandong Province(JQ201504) ; 21673266 ; 21543008 ; 11534008 ; 11504288)
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000394482500009
Citation statistics
Document Type期刊论文
Identifierhttp://ir.qibebt.ac.cn/handle/337004/9305
Collection先进材料理论与模拟团队(过去)
Affiliation1.Xi An Jiao Tong Univ, Key Lab Quantum Informat & Quantum Optoelect Devi, Xian 710049, Shaanxi, Peoples R China
2.Xi An Jiao Tong Univ, Dept Appl Phys, Xian 710049, Shaanxi, Peoples R China
3.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, 189 Songling Rd, Qingdao 266101, Shandong, Peoples R China
Recommended Citation
GB/T 7714
Pang, Xiaojuan,Cui, Xueyan,Hu, Deping,et al. "Watching" the Dark State in Ultrafast Nonadiabatic Photoisomerization Process of a Light-Driven Molecular Rotary Motor[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2017,121(6):1240-1249.
APA Pang, Xiaojuan.,Cui, Xueyan.,Hu, Deping.,Jiang, Chenwei.,Zhao, Di.,...&Li, Fuli.(2017)."Watching" the Dark State in Ultrafast Nonadiabatic Photoisomerization Process of a Light-Driven Molecular Rotary Motor.JOURNAL OF PHYSICAL CHEMISTRY A,121(6),1240-1249.
MLA Pang, Xiaojuan,et al.""Watching" the Dark State in Ultrafast Nonadiabatic Photoisomerization Process of a Light-Driven Molecular Rotary Motor".JOURNAL OF PHYSICAL CHEMISTRY A 121.6(2017):1240-1249.
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