Crystal and molecular structure, electron spin resonance, and electronic spectrum of hexakis(imidazole)copper(II) nitrate

The structure of the title compound has been established by three-dimensional X-ray crystal-structure analysis from diffractometer data. Crystals are monoclinic, space group P21/c, with a = 8.65(1), b = 17.64(1), c = 8.38(1) Å, β = 93.20(10)°, Z = 2. The structure was solved by the heavy-atom approach and molecular parameters were refined by full-matrix least-squares calculations to R 0.043 for 2137 independent reflections. The copper atom co-ordination in the centrosymmetric cation is distorted octahedral with Cu-N 2.012(2), 2.049(2), and 2.593(3) Å. In the crystal the nitrate ions bridge the complex cations through N-H ⋯ O hydrogen bonds, with N ⋯ O 2.815, 2.897, 3.073, and 3.086 Å. The single-crystal e.s.r. and polarised electronic spectra are also reported and the electronic structure of the chromophore discussed with reference to these and the crystallographic data.

Duke Scholars

Author Andrew T. McPhail Chemistry