Serena DeBeer George

TL;DR: The purpose of this review is to present the information content of spectroscopic methods, which allow one to focus in on the metalloactive site, define its electronic structure, evaluate the role of the protein in determining geometric and Electronic structure, and elucidate the contributions of electronic structure to function.

TL;DR: The photochemical synthesis of another Fe(VI) compound is reported, an octahedrally coordinated dication bearing a terminal nitrido ligand, which is stable at 77 kelvin and yields a high-spin Fe(III) species upon warming.

TL;DR: Iron K-edge X-ray absorption pre-edge features have been calculated using a time-dependent density functional approach and good agreement between theory and experiment is obtained by using the BP86 functional with the CP(PPP) basis set on the Fe and TZVP one of the remaining atoms.

TL;DR: In this article, a TD-DFT-based protocol was used to simulate the Cl K-edge spectra of a series of metal tetrachloride complexes and the influence of the chosen density functional, relativistics, basis set, and solvation has been systematically investigated, showing that good agreement between the calculated spectra and the relative experimental energies and intensities can be achieved by using the BP86 functional with standard polarized triple-ζ basis sets (such as the TZVP basis of Ahlrichs and co-workers).

TL;DR: It is shown that dithiolene ligands act as noninnocent ligands that are readily oxidized to the dithiosemiquinonate(-) forms and is of importance in determining experimental covalencies for complexes with highly covalent metal-sulfur bonds from ligand K-edge absorption spectroscopy.