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Computational Design of a Light-Driven Imine-Based Motor with Bulky Chiral Stator
Chemical Physics ( IF 2.3 ) Pub Date : 2018-03-23 , DOI: 10.1016/j.chemphys.2018.03.011
Yoshiaki Amatatsu

A light-driven imine-based motor with bulky chiral stator has been computationally designed by investigation of the topographical features of the potential energy surfaces. The electronically excited model imine with a P-helical trans form directly goes to the conical intersection (CIX) in S1 on the downhill surface with respect to the C=N torsion. After electronic relaxation into S0 around CIX with a double cone topography, the model imine goes to another P-helical cis-imine without any trap in the M-helical region through the C=N torsion. Thereby, the full rotary process of the imine-based motor consists of two fast photochemical steps of (P)-trans→(P)-cis and (P)-cis→(P)-trans, which is possible to realize smooth rotation by repetitive photoexcitation, unlike the previous imine-based motors with four chemical steps. In addition, the other full rotary cycle with two steps is also open, of which latter-half process of (P)-cis→(P)-trans is the slow thermal N-inversion.



中文翻译:

具有大体积手性定子的光驱动基于亚胺的电动机的计算设计

通过研究势能面的形貌特征,已经设计出了具有庞大手性定子的基于光的基于亚胺的电动机。相对于C = N扭转,具有P螺旋变换形式的电子激发模型亚胺直接到达下坡表面S 1中的圆锥形交点(CIX)。在具有双锥体形貌的CIX周围电子弛豫到S 0中之后,模型亚胺通过C = N扭转到达另一个P螺旋顺式亚胺,而在M螺旋区域中没有任何陷阱。因此,基于亚胺的电动机的全旋转过程包括两个快速的光化学步骤:(P)-trans→(P)-顺式和(P)-顺式→(P)-反式,可以通过重复光激发实现平滑旋转,这与之前的具有四个化学步骤的基于亚胺的电机不同。另外,也打开了具有两个步骤的另一个全旋转循环,其中(P)-顺→(P)-反式的后半过程是缓慢的热N-转化。

更新日期:2018-03-24
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