A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation products
作者： R. C. Binning , Daniel E. Bacelo
DOI: 10.1002/QUA.22350
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摘要: Unrestricted density functional theory calculations have been conducted on two diiron(II) synthetic model compounds. Calculations employed the BPW91 and BOP functionals with both high-spin broken symmetry low-spin representations of weakly coupled irons. Comparison calculated crystallographic structures is made, good agreement found spin representations. Raman spectral data are available for diiron(III) product reaction O2 to form a bridged peroxide. Calculated harmonic frequencies confirm experimental assignments. Small geometry differences between high results seen in bond lengths, angles, frequencies, densities associated oxo peroxo bridges oxidation products. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem,
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