Controlling the Rotational Barrier of Single Porphyrin Rotors on Surfaces
Controlling the Rotational Barrier of Single Porphyrin Rotors on Surfaces
复制标题
控制单卟啉转子表面的旋转势垒
DOI：
10.1021/acs.jpcb.9b09986
复制
发表时间：
2020
影响因子：
3.3
通讯作者：
Van Hove Michel A.
中科院分区：
文献类型：
--
作者：
Zhang Qiushi;Pang Rui;Luo Tengfei;Van Hove Michel A.
近几十年来，人工分子机器在许多化学和生物过程中发挥了不可或缺的作用。在各种分子机器中，分子转子系统越来越受到人们的关注。在这项工作中，我们使用密度泛函理论（DFT）计算研究了基于卟啉的表面分子转子的旋转行为，卟啉是一种具有广泛生物和化学相容性的分子。此外，我们的比较研究表明，大环金属化、支持底物取代和官能团取代可以有效地改变卟啉转子的旋转势垒。我们相信这些修饰方法可以在未来的应用中进一步指导实现高度可控的表面分子转子系统的路径。
Artificial molecular machines have played an indispensable role in many chemical and biological processes in recent decades. Among all kinds of molecular machines, molecular rotor systems have attracted increasing attention. In this work, we used density functional theory (DFT) calculations to investigate the rotational behaviors of on-surface molecular rotors based on porphyrin, which is a species of molecule with wide biological and chemical compatibilities. Moreover, our comparative studies demonstrate that macrocycle metalation, supporting substrate replacement, and functional group substitutions can effectively modify the rotational barrier of porphyrin rotors. We believe that these modification methods can further guide the path to achieve highly controllable on-surface molecular rotor systems in future applications.