Pollock, Christopher J. Grubel, Katarzyna Holland, Patrick L. DeBeer, Serena Experimentally Quantifying Small-Molecule Bond Activation Using Valence-to-Core X‑ray Emission Spectroscopy This work establishes the ability of valence-to-core X-ray emission spectroscopy (XES) to serve as a direct probe of N<sub>2</sub> bond activation. A systematic series of iron-N<sub>2</sub> complexes has been experimentally investigated and the energy of a valence-to-core XES peak was correlated with N–N bond length and stretching frequency. Computations demonstrate that, in a simple one-electron picture, this peak arises from the N<sub>2</sub> 2s2s σ* orbital, which becomes less antibonding as the N–N bond is weakened and broken. Changes as small as 0.02 Å in the N–N bond length may be distinguished using this approach. The results thus establish valence-to-core XES as an effective probe of small molecule activation, which should have broad applicability in transition-metal mediated catalysis. probe;molecule activation;N 2 2;0.02 Å;N 2 bond activation;length;XES 2013-08-14
    https://acs.figshare.com/articles/journal_contribution/Experimentally_Quantifying_Small_Molecule_Bond_Activation_Using_Valence_to_Core_X_ray_Emission_Spectroscopy/2387011
10.1021/ja3116247.s001