A Density Functional Theory Study of the Reaction of the Biomimetic Iron(II) Complex of a Tetradentate Bispidine Ligand with H2O2
Abstract
Three pathways for the reaction of bispidine-iron(II) complexes (where bispidine is a rigid tetradentate amine/pyridine ligand) with H2O2 have been studied by DFT calculations. For all oxidation states the high-spin and low-spin (intermediate-spin) forms have been optimized, and the computed data have been compared with the readily available experimental results. It is concluded that there is a direct conversion of the...
Paper Details
Title
A Density Functional Theory Study of the Reaction of the Biomimetic Iron(II) Complex of a Tetradentate Bispidine Ligand with H2O2
Published Date
Apr 11, 2007
Journal
Volume
46
Issue
10
Pages
3826 - 3838
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