Effect of Methylation on the Photodynamical Behavior of Arylazoimidazoles: New Insight from Theoretical ab Initio Potential Energy Calculations and Molecular Dynamics Simulations

	Effect of Methylation on the Photodynamical Behavior of Arylazoimidazoles: New Insight from Theoretical ab Initio Potential Energy Calculations and Molecular Dynamics Simulations
	Zhao, Li 1,2; Zhou, Panwang 1; Liu, Jianyong 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2017-01-12
卷号	121 期号:1 页码:141-150
英文摘要	Arylazoimidazoles are a series of azobenzene, derivatives possessing the ability to undergo photoinduced trans-cis isomerization. Their isomerization quantum yields are found to be dependent on the excitation wavelength and chemical substituents. The current work investigated the ultrafast nonadiabatic decay behaviors of three arylazonnidazoles (Pai-H, Tai-H, and Tai-Me) after being photomited to the S-1 and S-2 states by means of high-level ab initio potential energy calculations and, on-the-fly surface hopping dynamical simulations in gas phase to explore the effect of the methylation. The results found that the Pai-H with no methylation substituents only decay along a NNC bending reaction pathway for both the. S-1 and S-2 states. The Tai-H with a methylation substituent on the six-membered ring can decay along both the NNC beriding and twisting motion pathways for. the S-1 and S-2 states. The Tai-Me has methylation substituents on both the six- and five-membered rings prefers to decay by a twisting motion in the S-1 state, while a NNC bending channel is activated following excitation to the S-2 state. The position and numbers of methylation substituents has important influence on the dynamical behaviors of arylazoimidazoles The current work provides fundainental knowledge of the arylazoimidazoles and will be helpful for advanced and further exploration and application.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Chemistry ; Physics
关键词[WOS]	SURFACE HOPPING METHOD ; ZHU-NAKAMURA THEORY ; PHOTOISOMERIZATION MECHANISM ; NONADIABATIC DYNAMICS ; SCHIFF-BASE ; AZOBENZENE ; IMIDAZOLE ; ISOMERIZATION ; RELAXATION
收录类别	SCI
语种	英语
WOS记录号	WOS:000392035800016
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/151881]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Li,Zhou, Panwang,Liu, Jianyong. Effect of Methylation on the Photodynamical Behavior of Arylazoimidazoles: New Insight from Theoretical ab Initio Potential Energy Calculations and Molecular Dynamics Simulations[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2017,121(1):141-150.
APA	Zhao, Li,Zhou, Panwang,&Liu, Jianyong.(2017).Effect of Methylation on the Photodynamical Behavior of Arylazoimidazoles: New Insight from Theoretical ab Initio Potential Energy Calculations and Molecular Dynamics Simulations.JOURNAL OF PHYSICAL CHEMISTRY A,121(1),141-150.
MLA	Zhao, Li,et al."Effect of Methylation on the Photodynamical Behavior of Arylazoimidazoles: New Insight from Theoretical ab Initio Potential Energy Calculations and Molecular Dynamics Simulations".JOURNAL OF PHYSICAL CHEMISTRY A 121.1(2017):141-150.