Kalita Amlan J, Rohman Shahnaz S, Kashyap Chayanika, Ullah Sabnam S, Baruah Indrani, Mazumder Lakhya J, Das Kanwaki, Guha Ankur K
Advanced Computational Chemistry Centre, Department of Chemistry, Cotton University, Panbazar, Guwahati, Assam, 781001, India.
University of Science and Technology, Meghalaya, 793101, India.
Phys Chem Chem Phys. 2021 Sep 29;23(37):20985-20988. doi: 10.1039/d1cp03664e.
Homopolar quadruple bonding in first row p-block elements is expected due to the presence of four valence orbitals accessible for bonding. Although quadruple bonding in C has been proposed, no such proposal exists for B. Here we report the unprecedented B-B quadruple bonding in LiB and LiB clusters based on high level theoretical calculations. The quadruple bonding is omnipresent in the global minimum, its nearest energy isomer and the transition states connecting them. Various bonding analyses reveal the unprecedented nature of the BB quadruple bonding interaction.
由于存在四个可用于成键的价轨道，预计第一周期p区元素中会存在同极四重键。虽然有人提出碳中存在四重键，但硼却没有这样的提议。在此，我们基于高水平理论计算报告了LiB和LiB团簇中前所未有的B-B四重键。四重键在全局最小值、其最近的能量异构体以及连接它们的过渡态中普遍存在。各种键合分析揭示了B-B四重键相互作用的前所未有的性质。
