Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China.
Department of Chemistry, University of Helsinki, A. I. Virtasen Aukio 1, P.O. Box 55, FIN-00014 Helsinki, Finland.
Molecules. 2022 Nov 1;27(21):7407. doi: 10.3390/molecules27217407.
We systematically explore the potential energy surface of the BAl combination of atoms. The putative global minimum corresponds to a structure formed by an Al square facing a B triangle. Interestingly, the dynamical behavior can be described as a Reuleaux molecular triangle since it involves the rotation of the B triangle at the top of the Al square. The molecular dynamics simulations, corroborating with the very small rotational barriers of the B triangle, show its nearly free rotation on the Al ring, confirming the fluxional character of the cluster. Moreover, while the chemical bonding analysis suggests that the multicenter interaction between the two fragments determines its fluxionality, the magnetic response analysis reveals this cluster as a true and fully three-dimensional aromatic system.
我们系统地探索了 BAl 原子组合的势能面。假定的全局最小值对应于一个由一个 Al 正方形面对一个 B 三角形形成的结构。有趣的是，动力学行为可以描述为一个 Reuleaux 分子三角形，因为它涉及到 B 三角形在 Al 正方形顶部的旋转。分子动力学模拟，与 B 三角形的非常小的旋转势垒相吻合，表明它在 Al 环上几乎可以自由旋转，证实了该团簇的流变性。此外，虽然化学成键分析表明两个片段之间的多中心相互作用决定了其流变性，但磁响应分析表明该团簇是一个真正的、完全的三维芳香体系。
