Theoretical Study of Metal Tetrahydroborates and Alanates L(MH4)3, HL(MH4)2, and H2L(MH4) (L = Be, Mg, Al, Sc, Ti, V, Zn; M = B, Al)

The structural and energetic characteristics of the lowest-lying structures for isolated molecules and ions of light-metal boro- and aluminohydrides L(MH4)(3), HL(MH4)(2), and H2L (MH4) (L = Be, Mg, Al, Sc, Ti, V, Zn; M = B, Al) with different coordination modes of BH4- and AlH4- groups were calculated by the perturbation theory (MP2), coupled cluster (CCSD(T)), and density functional theory (BL3YP) methods using the 6-31G*, 6-311+G**, and 6-311++G** basis sets. The preferable coordination modes of the ligands in these complexes, as well as the differences and trends in the behavior of the structural parameters and dissociation energies for the loss of BH3(AlH3) molecules and BH4-(AlH4-) ions were analyzed in various related series of hydroborates and hydroaluminates.