分子内转矩--转子分子及类似系统内旋转方向的指示器
Intramolecular Torque, an Indicator of the Internal Rotation Direction of Rotor Molecules and Similar Systems
摘要：
扭矩在许多分子系统中普遍存在，包括碰撞、化学反应、振动、电子激发，尤其是转子分子。我们提出了一个简单的理论方法的基础上的力作用在原子上，并从原子量子力学计算，快速和定性地确定是否分子或其子单元有旋转的趋势，如果是这样，围绕哪个轴，在哪个方向：顺时针或逆时针。该方法还指出哪些原子（如果有的话）在引起旋转中占主导地位。我们的计算方法通常可以有效地提供对许多分子的旋转能力的见解，并有助于在实验之前或在更详细地分析其旋转行为之前从理论上筛选或修改它们，并在扭矩方法的结果的指导下进行更广泛的计算。作为一个例子，我们证明了该方法的有效性，使用特定的光驱动分子旋转马达，成功地合成和分析在以前的实验和模拟。
英文摘要：
Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. We present a straightforward theoretical method based on forces acting on atoms and obtained from atomistic quantum mechanics calculations, to quickly and qualitatively determine whether a molecule or sub-unit thereof has a tendency to rotation and, if so, around which axis and in which sense: clockwise or counterclockwise. The method also indicates which atoms, if any, are predominant in causing the rotation. Our computational approach can in general efficiently provide insights into the rotational ability of many molecules and help to theoretically screen or modify them in advance of experiments or before analyzing their rotational behavior in more detail with more extensive computations guided by the results from the torque approach. As an example, we demonstrate the effectiveness of the approach using a specific light-driven molecular rotary motor which was successfully synthesized and analyzed in prior experiments and simulations.
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