Density functional theory study of Fe(IV) d-d optical transitions in active-site models of class I ribonucleotide reductase intermediate X with vertical self-consistent reaction field methods.

Abstract

The Fe(IV) d-d transition energies for four active-site structural models of class I ribonucleotide reductase (RNR) intermediate X have been calculated using broken-symmetry density functional theory incorporated with the Slater transition state vertical self-consistent reaction field methodology. Our model I (Figure 1), which contains two mu-oxo bridges… (More)

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@article{Han2006DensityFT, title={Density functional theory study of Fe(IV) d-d optical transitions in active-site models of class I ribonucleotide reductase intermediate X with vertical self-consistent reaction field methods.}, author={Wen-Ge Han and Tiqing Liu and Timothy Lovell and Louis Noodleman}, journal={Inorganic chemistry}, year={2006}, volume={45 21}, pages={8533-42} }