Electronic and structural study of [BeH3]− ligands coordinated to alkali-metals

In this paper, we present the electronic and structural study of the [BeH3]− species coordinated to alkali-metals (Li, Na, K, Rb, Cs). The Møller–Plesset perturbation theory suggests that the BeH3− moiety is able to interact with the metal in two stable bi- and tricoordinated forms. Our studies, using the coupled-cluster theory (CCSD(T)), reveal that the bidentate structures are more stable by 0.98–12.77 kcal/mol. Further, the natural bond orbital (NBO) analysis performed shows a clear evidence of back-donation in all structures.