Yu Dan, Wu Di, Liu Jing-Yao, Li Si-Yi, Li Ying
Institute of Theoretical Chemistry, Laboratory of Theoretical and Computational Chemistry, College of Chemistry, Jilin University Changchun 130023 P. R. China
Department of Transdisciplinary Science and Engineering, Tokyo Institute of Technology 2-12-1 Ookayama, Meguro Tokyo 152-8551 Japan.
RSC Adv. 2020 Sep 16;10(57):34413-34420. doi: 10.1039/d0ra06591a.
The complexes formed between MgX (X = F, H) molecules and alkyl radicals Y [Y = CH, CHCH, CH(CH), and C(CH)] have been characterized by using quantum chemical methods. The binding distance in all cases is less than the sum of vdW radii of Mg and C, indicating the formation of a non-covalent interaction, namely single-electron magnesium bond. Energy decomposition analysis reveals that electrostatic and polarization contributions are the major components responsible for the stability of the studied complexes. According to interaction energy, atoms in molecules, and independent gradient model analyses, methyl substitution on electron donor Y imposes a positive effect on its complexation with MgX. When compared with other nonbonded interactions, the single-electron magnesium bond is found to have strength comparable to those of the single-electron beryllium bond and π-magnesium bond.
采用量子化学方法对MgX（X = F，H）分子与烷基自由基Y [Y = CH，CHCH，CH(CH)，和C(CH)]形成的配合物进行了表征。在所有情况下，键合距离均小于Mg和C的范德华半径之和，这表明形成了一种非共价相互作用，即单电子镁键。能量分解分析表明，静电和极化贡献是所研究配合物稳定性的主要组成部分。根据相互作用能、分子中的原子以及独立梯度模型分析，给体Y上的甲基取代对其与MgX的络合有积极影响。与其他非键相互作用相比，发现单电子镁键的强度与单电子铍键和π-镁键相当。
