Structural Dynamics of Overcrowded Alkene-Based Molecular Motors during Thermal Isomerization
Structural Dynamics of Overcrowded Alkene-Based Molecular Motors during Thermal Isomerization
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DOI：
10.1021/jo402301j
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发表时间：
2014-02-07
影响因子：
3.6
通讯作者：
Feringa, Ben L.
中科院分区：
文献类型：
--
作者：
Cnossen, Arjen;Kistemaker, Jos C. M.;Feringa, Ben L.
合成光驱动旋转分子马达在旋转过程中表现出复杂的结构动力学。采用密度泛函理论计算和各种光谱技术相结合的方法研究了分子下半部分的桥连基团对构象动力学的影响。有人发现，在何种程度上的桥接基团可以容纳增加的折叠在过渡状态是合理化的障碍高度的差异，因此，旋转速度的主要因素。这些发现对于设计未来的旋转分子发动机至关重要。
Synthetic light-driven rotary molecular motors show complicated structural dynamics during the rotation process. A combination of DFT calculations and various spectroscopic techniques is employed to study the effect of the bridging group in the lower half of the molecule on the conformational dynamics. It was found that the extent to which the bridging group can accommodate the increased folding in the transition state is the main factor in rationalizing the differences in barrier height and, as a consequence, the rotary speed. These findings will be essential in designing future rotary molecular motors.