Kalita Amlan J, Rohman Shahnaz S, Kashyap Chayanika, Ullah Sabnam S, Guha Ankur K
Advanced Computational Chemistry Centre, Department of Chemistry, Cotton University, Panbazar, Guwahati, Assam, India.
Phys Chem Chem Phys. 2020 Nov 14;22(42):24178-24180. doi: 10.1039/d0cp03436c. Epub 2020 Oct 22.
Quadruple bonding to main group elements is extremely rare although they have four valence orbitals accessible for bonding. Here we report the unprecedented quadruple bonding between a carbon atom and a transition metal fragment Fe(CO) based on high level theoretical calculations. Various bonding analyses reveal the unprecedented nature of the C[quadruple bond, length as m-dash]Fe quadruple bonding interaction. The validity of the single electron transmutation concept has been tested which fruitfully reproduces the structural and bonding similarities between the two neighbours in the periodic table.
与主族元素形成四重键极为罕见，尽管它们有四个可用于成键的价轨道。在此，我们基于高水平理论计算报告了碳原子与过渡金属片段Fe(CO)之间前所未有的四重键。各种键合分析揭示了C≡Fe四重键相互作用的前所未有的性质。单电子嬗变概念的有效性已经得到检验，其成功地再现了元素周期表中两个相邻元素之间的结构和键合相似性。
