Theoretical study on the working mechanism of a reversible light-driven rotary molecular motor
Theoretical study on the working mechanism of a reversible light-driven rotary molecular motor
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可逆光驱动旋转分子马达工作机理的理论研究
DOI：
10.1007/s00214-014-1566-6
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发表时间：
2014-08
影响因子：
1.7
通讯作者：
Liu Chengbu
中科院分区：
文献类型：
--
作者：
Wang Lili;Che Xin;Li Huiliang;Gao Jun;Liu Chengbu
人工光驱动分子马达的实验设计和合成的最新进展使得通过旋转运动的多级控制在旋转过程中逆转分子马达的光驱动旋转成为可能。通过一个单向旋转循环中光化学产生的不稳定异构体与另一循环中稳定异构体之间的相互转化，可以通过立体中心的构型反转来调节顺时针和逆时针旋转。在这项工作中，我们利用密度泛函理论和瞬态密度泛函理论进行了理论计算，揭示了顺时针和逆时针旋转的工作机制。具体来说，通过沿激发态和基态反应路径定位相关驻点，对顺时针和逆时针旋转循环进行了详细探索，这对于理解可逆旋转的整体旋转过程具有补充重要性。
Recent progress in the experimental design and synthesis of artifi cial light-driven molecular motors has made it possible to reverse the light-powered rotation of a molecular motor during the rotary process with multilevel control of rotary motion. With the interconversion between the photochemically generated less-stable isomers in one unidirectional rotary cycle with the stable isomers in the other cycle, the clockwise and anticlockwise rotations can be regulated with confi guration inversion at the stereogenic centre. In this work, we report theoretical calculations by using density functional theory and time-dependent density functional theory, revealing the working mechanism of the clockwise and anticlockwise rotations. Specifi cally, by locating the relevant stationary points along the excitedstate and ground-state reaction paths, the clockwise and anticlockwise rotary cycles are explored in great detail, which is of complementary importance in understanding the overall rotary process of the reversible rotation.
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影响因子：
4.4
作者：
Becke, AD
通讯作者：
Becke, AD
影响因子：
15
作者：
Harada, N;Koumura, N;Feringa, BL
通讯作者：
Feringa, BL
影响因子：
5.7
作者：
Garcia-Iriepa, Cristina;Marazzi, Marco;Manuel Frutos, Luis
通讯作者：
Manuel Frutos, Luis
影响因子：
2.8
作者：
Bauernschmitt, R;Ahlrichs, R
通讯作者：
Ahlrichs, R
影响因子：
2
作者：
N. Koumura;R. Zijlstra;R. Delden;Nobuyuki Harada;B. Feringa
通讯作者：
B. Feringa