title: A theoretical study of hydrogen- and lithium-bonded complexes of F-H∕Li and Cl-H∕Li with NF3, NH3, and NH2(CH3).
abstract: Hydrogen- and lithium-bonded complexes of A-H∕Li (A = F, Cl) with the amine analogues NF(3), NH(3), and NH(2)(CH(3)) 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.
authors: Department of Biological and Chemical Sciences, The University of the West Indies, Cave Hill Campus, Barbados, West Indies. sacm@mail.com
authors: Sean A C
authors: SA
authors: McDowell
authors: Janine A S
authors: JA
authors: St Hill
mesh_terms: D000588:Amines / Q000737:chemistry; D000641:Ammonia / Q000737:chemistry*; D002713:Chlorine / Q000737:chemistry; D005459:Fluorides / Q000737:chemistry*; D005461:Fluorine / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D008094:Lithium / Q000737:chemistry*; D008744:Methylamines / Q000737:chemistry*; D017672:Nitrogen Compounds / Q000737:chemistry*
chemical_list: D000588:Amines; D008744:Methylamines; D017672:Nitrogen Compounds; D005461:Fluorine; C534617:nitrogen trifluoride; D002713:Chlorine; D000641:Ammonia; D006859:Hydrogen; D008094:Lithium; C027451:methylamine; D005459:Fluorides