Advanced Computational Chemistry Centre, Cotton University, Panbazar, Guwahati, Assam, 781001, India.
Chemphyschem. 2023 May 2;24(9):e202200935. doi: 10.1002/cphc.202200935. Epub 2023 Feb 9.
Alkali metals are generally Lewis acids. On the contrary, Lewis basic character of alkali metals forming donor - acceptor complexes is a very rare phenomenon. In this contribution, I have theoretically designed an anionic cluster MMN (M=alkali metals) on the basis of experimentally known reagent, alkali salt of azide ion MN , which shows unprecedented M: →M donor-acceptor interaction. To the best of author's knowledge, the characterization of such donor-acceptor interaction among alkali metals is unprecedented. Formation of the 2c-2e donor-acceptor bonds have been confirmed by quantum theory of atoms in molecules and electron localization function analyses. The calculated bond dissociation energies are significant suggesting their possible spectroscopic identification.
碱金属通常是路易斯酸。相反，形成给体-受体配合物的碱金属的路易斯碱性特征是一种非常罕见的现象。在本贡献中，我基于实验已知的试剂——叠氮化物 MN 的碱盐，理论上设计了阴离子簇 MMN（M=碱金属），该化合物表现出前所未有的 M:→M 给体-受体相互作用。据作者所知，在碱金属之间对这种给体-受体相互作用的表征是前所未有的。通过原子分子量子理论和电子定域函数分析证实了 2c-2e 给体-受体键的形成。计算得到的键离解能具有重要意义，表明它们可能具有光谱鉴定性。
