QIBEBT-IR
Ultrafast unidirectional chiral rotation in the Z-E photoisomerization of two azoheteroarene photoswitches
Pang, Xiaojuan1,2; Jiang, Chenwei1,2; Qi, Yongnan1,2; Yuan, Ling1,2; Hu, Deping3; Zhang, Xiuxing4; Zhao, Di1,2; Wang, Dongdong5; Lan, Zhenggang3; Li, Fuli1,2
2018-10-28
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume20Issue:40Pages:25910-25917
AbstractUnidirectional rotation represents a very important functional feature in photochemistry, such as in the design of light-driven molecular rotary motors. Great attention has recently been devoted to the unidirectional preference of the torsional motion of azobenzene and other molecules. Azoheteroarenes offer functional advantages over their more conventional azobenzene counterparts due to the introduction of heteroaromatic rings. In this paper, the Z-E photoisomerization dynamics of two azoheteroarenes, 1,2-bis(1-methyl-1H-imidazol-2-yl)diazene and 1,2-bis(1H-imidazol-2-yl)diazene, are investigated with trajectory surface-hopping molecular dynamics at the semi-empirical OM2/MRCI level. Starting from the S-1 excited state of the M-helical Z-isomer of both azoheteroarenes, more than 99% of the trajectories decay to their ground states through the M-helical conical intersections by twisting about the central N?N double bond. This chiral path preference can be well understood by the energy profiles generated by the linear interpolation between the Franck-Condon geometry of the M-helical Z-isomer and the relevant S-1/S-0 conical intersections. The Z-E photoisomerization mechanisms of these two azoheteroarenes display a higher preference for unidirectional rotary dynamics under a chiral path than their counterpart azobenzene.
DOI10.1039/c8cp04762f
WOS KeywordCIS-TRANS PHOTOISOMERIZATION ; CORRECTED METHODS BENCHMARKS ; EXCITED-STATE ; NONADIABATIC DYNAMICS ; MOLECULAR-DYNAMICS ; BRIDGED-AZOBENZENE ; ANALYTICAL APPROXIMATIONS ; SEMIEMPIRICAL METHODS ; SCATTERING MATRIX ; STOKES CONSTANT
Language英语
Funding ProjectNational Natural Science Foundation of China[11534008] ; National Natural Science Foundation of China[21203144] ; National Natural Science Foundation of China[21673266] ; National Natural Science Foundation of China[21543008] ; National Natural Science Foundation of China[11504288] ; Doctoral Fund of Ministry of Education of China[20120201120056] ; Fundamental Research Funds for the Central Universities[xjj2016053] ; China Scholarship Council ; Distinguished Young Scholars from the Natural Science Foundation of Shandong Province[JQ201504] ; HPC Platform in Xi'an Jiaotong University
WOS Research AreaChemistry ; Physics
Funding OrganizationNational Natural Science Foundation of China ; Doctoral Fund of Ministry of Education of China ; Fundamental Research Funds for the Central Universities ; China Scholarship Council ; Distinguished Young Scholars from the Natural Science Foundation of Shandong Province ; HPC Platform in Xi'an Jiaotong University
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000448345800039
PublisherROYAL SOC CHEMISTRY
Citation statistics
Document Type期刊论文
Identifierhttp://ir.qibebt.ac.cn/handle/337004/11208
Collection中国科学院青岛生物能源与过程研究所
Corresponding AuthorJiang, Chenwei; Lan, Zhenggang
Affiliation1.Xi An Jiao Tong Univ, Key Lab Quantum Informat & Quantum Optoelect Devi, Xian 710049, Peoples R China
2.Xi An Jiao Tong Univ, Dept Appl Phys, Xian 710049, Peoples R China
3.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, 189 Songling Rd, Qingdao 266101, Shandong, Peoples R China
4.Weinan Normal Univ, Dept Phys, Weinan 714000, Peoples R China
5.Xi An Jiao Tong Univ, Sch Sci, Dept Appl Chem, Xian 710049, Peoples R China
Recommended Citation
GB/T 7714
Pang, Xiaojuan,Jiang, Chenwei,Qi, Yongnan,et al. Ultrafast unidirectional chiral rotation in the Z-E photoisomerization of two azoheteroarene photoswitches[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(40):25910-25917.
APA Pang, Xiaojuan.,Jiang, Chenwei.,Qi, Yongnan.,Yuan, Ling.,Hu, Deping.,...&Li, Fuli.(2018).Ultrafast unidirectional chiral rotation in the Z-E photoisomerization of two azoheteroarene photoswitches.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(40),25910-25917.
MLA Pang, Xiaojuan,et al."Ultrafast unidirectional chiral rotation in the Z-E photoisomerization of two azoheteroarene photoswitches".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.40(2018):25910-25917.
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