Theoretical study of lithium bond between XMgH (XÂ =Â H, F, CH3) and LiCY3 (YÂ =Â H, F)

Quantum chemical calculations have been performed to study lithium-bonded complexes of XMgH-LiCY3 (X = H, F, CH3; Y = H, F) at the MP2/6-311++G(d,p) level. The geometrical, spectral and energetic parameters have been analyzed. Upon complexation, the Mg-H and Li-C bonds are lengthened, whereas their stretch vibrations have a blue shift. The interaction energies are in a range of 9.71-15.97 kcal/mol. The methyl group in CH3MgH enhances this interaction, whereas that in LiCH3 weakens it. The F atom in FMgH weakens this interaction, whereas that in LiCF3 enhances it. The calculations of natural bond orbital (NBO) and atoms in molecules (AIM) have also been carried out for these complexes. The electrostatic interaction is mainly responsible for the stability of these lithium-bonded complexes.