Theoretical study of beryllium structures analogous to crown ethers

In this paper we present the electronic and structural study of beryllium molecules analogous to crown ethers, where the –CH2– groups have been exchanged for beryllium atoms. The resulting structures are completely planar, unlike crown ethers, that the latter are bi-dimensional and flexible. In addition, the coordination of lithium atoms (as Li+), which are arranged directionally to each oxygen atom, are able to accommodate in its coordination sphere from three to four hydrogen molecules. We also evaluated the binding energy between lithium complexes and hydrogen molecules in each structure with the same method.