The understanding of structure and solvation of reaction intermediates in water oxidation is important for the rational design of molecular catalysts.  Directly probing these species in solution is difficult because of their short-lifetime, low concentration and the simultaneous presence of multiple species.  This talk presents a novel approach in which the active species are extracted from solution and isolated using electrospray ionization.  The technique then combines mass spectrometry and cryogenic ion vibrational spectroscopy to probe the structures of these species.  We present the first series of results on the study of copper-based catalysts.  First, the solvation structure of CuOH+ is studied through the OH vibrational signatures. Second, we use the C=O modes to clarify the structures of the self-assembled [Cu-tetraglycine]2- and [Cu-triglycine]- ions.

Structure and solvation of copper based water oxidation catalysts via cryogenic ion spectroscopy

248th National Meeting (2014)

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