X-ray Emission Spectroscopy Computations of Copper Hyponitrite Complexes

Nitric Oxide (NO) has growing importance due to its biological and environmental relevance. NO interacts with copper metal centers in biological systems to effectively reduce NO to N20, but the mechanism is unknown, and the intermediates are challenging to characterize. To study this phenomenon, X-ray crystallographic data of two copper complexes, [MeNN]Cu1 (n2-0NAr) and Me2NN]Cull(k2-02N2Ar) were used to conduct X-ray emission spectroscopy (XES) calculations to produce an XES spectrum using density functional theory (OFT). XES is a technique that can be used to probe metalloenzymes by ionizing a 1s core electron leaving behind a hole for valence electrons to fill. When an electron moves to lower energy to fill the hole, measurable energy is given off and recorded. Results conclude that XES calculations could distinguish the two complexes. The calculations suggest that experimental XES should also be able to distinguish these two complexes and would be an ideal tool in identifying extra NO ligands within intermediates.


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