Ultrafast unidirectional chiral rotation in the Z-E photoisomerization of two azoheteroarene photoswitches

doi:10.1039/c8cp04762f

	Ultrafast unidirectional chiral rotation in the Z-E photoisomerization of two azoheteroarene photoswitches
	Pang, Xiaojuan 1,2; Jiang, Chenwei 1,2; Qi, Yongnan 1,2; Yuan, Ling 1,2; Hu, Deping 3; Zhang, Xiuxing 4; Zhao, Di 1,2; Wang, Dongdong 5; Lan, Zhenggang 3; Li, Fuli 1,2
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2018-10-28
卷号	20 期号:40 页码:25910-25917
ISSN号	1463-9076
DOI	10.1039/c8cp04762f
英文摘要	Unidirectional 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.
资助项目	National 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关键词	CIS-TRANS PHOTOISOMERIZATION ; CORRECTED METHODS BENCHMARKS ; EXCITED-STATE ; NONADIABATIC DYNAMICS ; MOLECULAR-DYNAMICS ; BRIDGED-AZOBENZENE ; ANALYTICAL APPROXIMATIONS ; SEMIEMPIRICAL METHODS ; SCATTERING MATRIX ; STOKES CONSTANT
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000448345800039
资助机构	National 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
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn/handle/337004/11207]
专题	中国科学院青岛生物能源与过程研究所
通讯作者	Jiang, Chenwei; Lan, Zhenggang
作者单位	1.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
推荐引用方式 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.