DFT calculations reveal the existence of metastable side-on {CuNO}10 and {CuNO}11 species relevant to the type 2 copper site of nitrite reductase (CuNIR). Side-on NO coordination seems especially favorable in energy terms for the {CuNO}11 species. The {CuNO}11 geometry parameters also seem to be in better agreement with those reported for a crystallographically characterized CuNIR intermediate, relative to the {CuNO}10 parameters.
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Wasbotten et al. (2005) studied this question.
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