Theoretical study on the working mechanism of a reversible light-driven rotary molecular motor

• 作 者: 房常峰;王丽丽;车昕;高军;
• 出 处: 第十二届全国量子化学会议
• 发表日期: 2014年期

　　Molecular motor,in general,is a kind a nano-machine which can perform continuously mechanical functions by converting external energy(such as chemical,electrical,thermal and light energies)to repetitive motion.Due to the rapid development of the bottom-up approach for experimental chemists,studies focusing on the design and synthesis of molecular level machines that mimic the basic functions in nature have increased dramatically in the past decade.In this work,we report the working mechanism of a reversible light-driven rotary molecular motor.Our TD-DFT calculations indicated that the mechanism of the reversible light-driven rotary cycles were controlled by certain chemical catalysis epimerization of an artificial molecular motor.The relative clockwise and anticlockwise rotary cycles between the upper rotator and lower stator,including both photochemical and thermal steps,are explored by locating all the stationary points on the ground-state potential energy surfaces corresponding to the light-absorbing global stable isomers.Furthermore,the tentative working mechanism for the rotary cycles with anti-fold structure of the stators as photochemical products has been theoretically predicted.