Synthesis, characterization, and theoretical studies of metal complexes derived from the chiral tripyridyldiamine ligand Bn-CDPy3.

Synthesis and characterization of metal complexes of the chiral tripyridyldiamine ligand Bn-CDPy3 (1), derived from trans-1,2-diaminocyclohexane, are described, along with theoretical studies that support the experimental data. These studies confirm that a single coordination geometry, out of five possible, is favored for octahedral complexes of the type [M(Bn-CDPy3)Cl], where M equals Co(III), Fe(II), and Zn(II). A combination of X-ray crystallographic and NMR spectroscopic methods was used to define the structures of the complexes [Co(Bn-CDPy3)Cl]Cl(2) (5), [Fe(Bn-CDPy3)Cl]X (X = FeCl(4), Cl, ClO(4), 6-8), and [Zn(Bn-CDPy3)Cl](2)ZnCl(4) (9) in the solid state and in solution.

Synthesis of the chiral tripyridyldiamine ligand Bn-CDPy3 and characterization of its Co(III) complex [Co(Bn-CDPy3)Cl]Cl2.

Synthesis of the tripyridyldiamine Bn-CDPy3, a chiral pentadentate ligand, and characterization of its low-spin Co(III) complex [Co(Bn-CDPy3)Cl]Cl2 by X-ray crystallography, 1H NMR, 13C NMR, IR and UV-vis spectroscopy as well as molar conductivity and mass spectrometry, is described.