title: Chiral discrimination in lithium complexes of bis(5H-pyrroles) and bis(oxazolines).
abstract: The 1:1 and 2:1 complexes of chiral bis(5H-pyrroles) and bis(oxazolines) with the lithium cation have been studied by means of DFT methods (B3LYP/6-31G and B3LYP/6-311+G). The energetic, geometric, electronic, and orbital properties of the complexes have been analyzed. The chiral discrimination in the 2:1 complexes (homo vs heterochiral ones) indicate that in all the cases the heterochiral complexes are more stable than the homochiral ones, except for the tert-butyl derivatives. The chiral discrimination energies will be discussed on the basis of different parameters related to the lithium atom such as the N-Li distance, the orbital interaction between the lone pair of the nitrogen and an empty orbital of the lithium, and its atomic contribution to the total energy of the complexes.
authors.affiliation: Instituto de Química Médica (CSIC), Juan de la Cierva 3, 28006-Madrid, Spain. ibon@iqm.csic.es
authors.forename: Ibon
authors.initials: I
authors.lastname: Alkorta
authors.forename: Oscar
authors.initials: O
authors.lastname: Picazo
authors.forename: José
authors.initials: J
authors.lastname: Elguero
mesh_terms: D008094:Lithium / Q000737:chemistry*; D008956:Models, Chemical; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*; D010080:Oxazoles / Q000737:chemistry*; D011758:Pyrroles / Q000737:chemistry*
chemical_list: D009942:Organometallic Compounds; D010080:Oxazoles; D011758:Pyrroles; D008094:Lithium