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Ultrafast nonadiabatic photoisomerization dynamics of a light-driven molecular motor
PANG Xiaojuan 1,CUI Xueyan 1,HU Deping 2,JIANG Chenwei 1 *,LAN Zhenggang 2
1.Key Laboratory for Quantum Information and Quantum Optoelectronic Devices, Shaanxi, and Department of Applied Physics, Xi’an Jiaotong University, Xi’an 710049, China
2.Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, 189 Songling Road, Qingdao, 266101 Shandong, China
*Correspondence author
#Submitted by
Subject:
Funding: Doctoral Fund of Ministry of Education of China （No.Grant20120201120056）, Natural Science Foundation of China（No.21203144, 11074199, 11174233）
Opened online: 3 June 2016
Accepted by: none
Citation: PANG Xiaojuan,CUI Xueyan,HU Deping.Ultrafast nonadiabatic photoisomerization dynamics of a light-driven molecular motor[OL]. [ 3 June 2016] http://en.paper.edu.cn/en_releasepaper/content/4694244
 
 
With trajectory surface-hopping dynamics at the semi-empirical OM2/MRCIlevel, photoisomerization dynamics of a light-driven molecular rotary motor is investigated in gas phase. A meanlifetime of the S$_{1}$ excited state for the M structure (see Figure 1 in the text) is about 580 fs in gas phase.The dynamical process of electronic de-excitation is followed by the twisting about the centralC=C double bond and the out of plane motion of pyramidalization. Two S$_{1}$/S$_{0}$ conical intersections (CI) are found, and de-excitation from the S$_{1}$ excited state occurs at these two CI. Since the difference betweenthe energy barriers on these two routines, the de-excitation mainly occurs at one CI named as CI$_{1}$.The quantum yield of the M-P photoisomerization of this molecular motor is about 63.6% in our calculation.Although the averaged lifetime of the M structure was close to 600 fs, our calculated fluorescence emission spectrum shown that the fluorescence emission nearly disappeared after 100 fs, which means that most of molecules arrived at ``dark state" after 100 fs. Our calculatation result about fluorescence emission spectrum agrees well with the experimental result of Feringa et al.
Keywords:Atomic and molecular physics; Light-driven molecular motor; Photoisomerization; Nonadiabatic molecular dynamics; Quantum yield
 
 
 

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