Localized Electronic Structure of Nitrogenase FeMoco Revealed by Selenium K-Edge High Resolution X-ray Absorption Spectroscopy.

It should be cautioned, however, that these comparisons to synthetic model complexes fail to take into account the effects of electrostatic and hydrogen bonding interactions present in the protein, which may be significant. 3.7 Probing Electrostatic and Hydrogen Bonding Effects through Small Molecule TDDFT Calculations In order to quantitatively estimate the effects of hydrogen bonding on the Se XAS spectrum, we turned to TDDFT calculations of a fictitious [Fe 2 Se 2 ] n+ series in which one of the selenide bridges is hydrogen bonding with a bis-urea small molecule to simulate the interactions of the Se3A position with the neighboring protein residues ( Figure 9 and Table 4 ).

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