om9b00683_si_001.pdf (1.11 MB)
The Nature of Lithium Bonding in C2H2Li2, C6Li6, and Lithium Halide Dimers
journal contribution
posted on 2019-12-02, 22:29 authored by Yameng Liu, Bin Peng, Xiao Wang, Yaoming Xie, Henry F. SchaeferLithium-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.