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. Author manuscript; available in PMC: 2013 Feb 20.

Published in final edited form as: Inorg Chem. 2012 Feb 8;51(4):2086–2096. doi: 10.1021/ic2017819

MXAN fits to the K-edge XAS of 0.10 M Cu(II) in 4 M aqueous imidazole solution, over the E-E₀ range −8 eV to 200 eV, with the following models: ( ), square planar [Cu(Im)₄]²⁺; ( ),axially elongated square pyramidal [Cu(Im)₄(H₂O)]²⁺ (offset −0.5 unit), and; ( ), axially elongated octahedral [Cu(Im)₄(H₂O)₂]²⁺ (offset −1.0 unit). Only the square pyramidal model reproduces both the rising edge shoulder and the split absorption maximum of the data. Inset: ( ), scattering contribution to the fitted XAS of the square pyramidal model, of four second shell equatorial solvent waters at 7.4±0.6 Å. See the text for discussion.

Inline graphic — MXAN fits to the K-edge XAS of 0.10 M Cu(II) in 4 M aqueous imidazole solution, over the E-E₀ range −8 eV to 200 eV, with the following models: ( ), square planar [Cu(Im)₄]²⁺; ( ),axially elongated square pyramidal [Cu(Im)₄(H₂O)]²⁺ (offset −0.5 unit), and; ( ), axially elongated octahedral [Cu(Im)₄(H₂O)₂]²⁺ (offset −1.0 unit). Only the square pyramidal model reproduces both the rising edge shoulder and the split absorption maximum of the data. Inset: ( ), scattering contribution to the fitted XAS of the square pyramidal model, of four second shell equatorial solvent waters at 7.4±0.6 Å. See the text for discussion.