A theoretical study of hydrogen- and lithium-bonded complexes of F-H/Li and Cl-H/Li with NF3, NH3, and NH2(CH3)

Hydrogen- and lithium-bonded complexes of A-H/Li (A = F, Cl) with the amine analogues NF3, NH3, and NH2(CH3) were studied at the MP2/6-311++G(d,p) level of theory. Bond extensions and redshifts were obtained for the H-bonded complexes, while bond extensions and blueshifts were obtained for the Li-bonded species. The variation of these and other properties with the basicity of the amines was investigated and rationalized by comparing the ab initio results with predictions from a model derived from perturbation theory. (C) 2011 American Institute of Physics. [doi:10.1063/1.3653476]