Ministry of Education Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, Shaanxi Province Key Laboratory of Quantum Information and Quantum Optoelectronic Devices, School of Physics, Xi'an Jiaotong University, Xi'an 710049, China.
SCNU Environmental Research Institute, Guangdong Provincial Key Laboratory of Chemical Pollution and Environmental Safety & MOE Key Laboratory of Environmental Theoretical Chemistry, South China Normal University, Guangzhou 510006, China.
Int J Mol Sci. 2022 Mar 31;23(7):3908. doi: 10.3390/ijms23073908.
Working cycle of conventional light-driven molecular rotary motors (LDMRMs), especially Feringa-type motors, usually have four steps, two photoisomerization steps, and two thermal helix inversion (THI) steps. THI steps hinder the ability of the motor to operate at lower temperatures and limit the rotation speed of LDMRMs. A three-stroke LDMRM, 2-(2,7-dimethyl-2,3-dihydro-1-inden-1-ylidene)-1,2-dihydro-3-pyrrol-3-one (DDIY), is proposed, which is capable of completing an unidirectional rotation by two photoisomerization steps and one thermal helix inversion step at room temperature. On the basis of trajectory surface-hopping simulation at the semi-empirical OM2/MRCI level, the and nonadiabatic photoisomerization dynamics of DDIY were systematically analyzed. Quantum yields of and photoisomerization of DDIY are ca. 34% and 18%, respectively. Both and photoisomerization processes occur on an ultrafast time scale (ca. 100-300 fs). This three-stroke LDMRM may stimulate further research for the development of new families of more efficient LDMRMs.
传统光驱动分子旋转马达（LDMRM）的工作循环，特别是 Feringa 型马达，通常有四个步骤，两个光致异构化步骤和两个热螺旋反转（THI）步骤。THI 步骤阻碍了马达在较低温度下运行的能力，并限制了 LDMRM 的旋转速度。本文提出了一种三冲程 LDMRM，即 2-(2,7-二甲基-2,3-二氢-1-茚-1-亚基)-1,2-二氢-3-吡咯-3-酮（DDIY），它能够通过两个光致异构化步骤和一个热螺旋反转步骤在室温下完成单向旋转。在半经验 OM2/MRCI 水平的轨迹表面跳跃模拟的基础上，系统地分析了 DDIY 的 和 非绝热光致异构化动力学。DDIY 的 和 光致异构化量子产率分别约为 34%和 18%。和 光致异构化过程都发生在超快时间尺度（约 100-300 fs）。这种三冲程 LDMRM 可能会激发进一步研究，以开发新的更有效的 LDMRM 家族。
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