Gao Shu-Juan, Yu Tan-Lai
Department of Chemical and Materials Engineering, Lyuliang University, Lishi 033001, China.
Institute of New Carbon-Based Materials and Zero-Carbon and Negative-Carbon Technology, Lyuliang University, Lishi 033001, China.
Molecules. 2024 Dec 17;29(24):5961. doi: 10.3390/molecules29245961.
We studied the boron-based composite cluster BAl doped with Al atoms. The global minimum structure of the BAl cluster is a three-layer structure, consisting of three parts: an Al unit, a B ring and an isolated Al atom. Charge calculations analysis shows that the cluster can be expressed as [Al][B][Al], has 6π/6σ double aromaticity and follows the (4+2) Hückel rule. Born-Oppenheimer molecular dynamics (BOMD) simulation shows that the BAl cluster has dynamic fluxionality properties. Remarkably, at the single-point coupled cluster singles, doubles and triples (CCSD(T)) level, the energy barrier for intramolecular rotation is merely 0.19 kcal mol. [B] molecular wheels have magical 6π/6σ double aromaticity properties, providing a continuous cloud of delocalized electrons, which is a key factor in the dynamic fluxionality of the cluster. The BAl cluster provides a new example of dynamic structural fluxionality in molecular systems.
我们研究了掺杂铝原子的硼基复合团簇BAl。BAl团簇的全局最小结构是一种三层结构，由三部分组成：一个铝单元、一个硼环和一个孤立的铝原子。电荷计算分析表明，该团簇可表示为[Al][B][Al]，具有6π/6σ双芳香性，遵循(4+2)休克尔规则。玻恩-奥本海默分子动力学（BOMD）模拟表明，BAl团簇具有动态流动性。值得注意的是，在单点耦合簇单双三激发（CCSD(T)）水平下，分子内旋转的能垒仅为0.19千卡/摩尔。[B]分子轮具有神奇的6π/6σ双芳香性，提供了连续的离域电子云，这是团簇动态流动性的关键因素。BAl团簇为分子系统中的动态结构流动性提供了一个新的例子。
