The Nature of Lithium Bonding in C2H2Li2, C6Li6, and Lithium Halide Dimers

Lithium-containing molecules, such as C2H2Li2, C6Li6, and several lithium halides, have been studied in the present paper, and the nature of lithium bonds in these structures is investigated. In contrast to the hydrogen bond, which features a typical quasi-linear and dicoordinated (X···H–Y) geometry, the ionic lithium bond prefers nonlinear and multicoodinated geometrical arrangements. On the basis of these observations, we have predicted some novel energetically low-lying C6Li6 structures. With its unusual features, the Li bond theory should be applied rather widely.