title: On the CH...Cu agostic interaction: chiral copper(II) compounds with ephedrine and pseudoephedrine derivatives.
abstract: The ephedrine derivative, (H2ceph), yields [Cu(Hceph)2], showing a CH...Cu(II) agostic interaction; while in the analogous compound [Cu(Hcpse)2], with pseudoephedrine (H2cpse), that interaction is absent, despite the fact that these two diasteromers differ only in the orientation of the methyl and phenyl groups: erythro in H2ceph and threo in H2cpse. The X-ray crystal structure of [Cu(Hceph)2], indicates a Cu...HC length of 2.454 A and the theoretical study reveals the formation of a Cu...HC bond since the associated electronic density shows both a bond critical point and a bond ring critical point.
authors.affiliation: Departamento de Física y Química Teórica, DEPg. Facultad de Química, Universidad Nacional Autónoma de México, México D.F., C.P. 04510, México. castro@quetzal.pquim.unam.mx
authors.forename: Miguel
authors.initials: M
authors.lastname: Castro
authors.forename: Julián
authors.initials: J
authors.lastname: Cruz
authors.forename: Horacio
authors.initials: H
authors.lastname: López-Sandoval
authors.forename: Norah
authors.initials: N
authors.lastname: Barba-Behrens
mesh_terms: D003300:Copper / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004809:Ephedrine / Q000031:analogs & derivatives* / Q000737:chemistry*; D006838:Hydrocarbons / Q000737:chemistry*; D008024:Ligands; D008958:Models, Molecular; D008968:Molecular Conformation; D013237:Stereoisomerism
chemical_list: D006838:Hydrocarbons; D008024:Ligands; D003300:Copper; D004809:Ephedrine