Understanding the dynamics behind photoisomerization of light-driven molecular rotary motors
Understanding the dynamics behind photoisomerization of light-driven molecular rotary motors
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DOI：
10.1002/wcms.1135
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发表时间：
2013-09-01
影响因子：
11.4
通讯作者：
Filatov, Michael
中科院分区：
文献类型：
--
作者：
Filatov, Michael
人工分子马达的设计与合成是现代合成化学的迫切任务之一。光驱动分子旋转马达是一类重要的化合物，通过一系列光化学和热步骤围绕双键进行单向旋转。为了改善其功能并开发新的设计策略，需要更深入地了解光驱动旋转运动背后的动力学。这样的理解只能从精确的动力学模拟的非绝热光重排过程中发生的电动机操作。目前可用的量子化学方法与非绝热分子动力学技术相结合，代表了一个强大的工具，为动态方面的分子马达功能的调查。在理论模拟中获得的结果提供了一个前所未有的理解的光异构化过程，并在实现改进的设计策略，为未来几代的分子马达具有相当大的影响。(c)2012约翰威利父子有限公司
The design and synthesis of artificial molecular motors to power up the nanoscale mechanical devices is one of the urgent tasks for modern synthetic chemistry. Light-driven molecular rotary motors are a key class of compounds that undergo unidirectional rotation about a double bond through a series of photochemical and thermal steps. To improve their functionality and to develop new design strategies, a deeper understanding of the dynamics behind light-driven rotary motion is required. Such an understanding can be only gained from the accurate dynamics simulations of the nonadiabatic photo-rearrangement processes occurring during the motor operation. The currently available methods of quantum chemistry combined with the nonadiabatic molecular dynamics techniques represent a powerful tool for the investigation of the dynamic aspects of the molecular motors functionality. The results obtained in theoretical simulations provide for an unprecedented understanding of the photoisomerization process and hold considerable implications in achieving improved design strategies for future generations of molecular motors. (c) 2012 John Wiley & Sons, Ltd.