Lewis base interaction with gallium hydrides: a computational study

Gallium hydrides and their donor-acceptor adducts LGaH2X, where X is a substituent and L is a Lewis base, have been studied theoretically using density functional and post-Hartree-Fock methods. With an analysis of orbital interactions and a natural bond orbital analysis, we rationalized structural variations (in particular, of the angle α = H-Ga-H) of these adducts due to electronic nature of X and L.