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X-ray Absorption Spectroscopy and Density Functional Theory Studies of [(Hbuea)FeX] (X = S, O, OH): Comparison of Bonding and Hydrogen Bonding in Oxo and Sulfido Complexes.

Iron L-edge, iron L-edge, and sulfur K-edge X-ray absorption spectroscopy was performed on a series of compounds [FeHbuea(X)] (X = S, O, OH). The experimentally determined electronic structures were used to correlate to density functional theory calculations. Calculations supported by the data were...

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Published in:Journal of the American Chemical Society Vol. 128; no. 30; pp. 9825 - 9834
Main Authors: Dey, Abhishek, Hocking, Rosalie K., Larsen, Peter, Borovik, Andrew S., Hodgson, Keith O., Hedman, Britt, Solomon, Edward I.
Format: Article
Published: American Chemical Society 8/2/2006
Subjects:
X-ray spectroscopy
Spectrum analysis
Density functionals
Functional analysis
Ligand binding (Biochemistry)
Biochemistry
Online Access:View this record in EBSCOhost