Computational modeling of oxygen isotope effects on metal-mediated O2 activation at varying temperatures.


Oxygen equilibrium isotope effects ((18)O EIEs) upon the formation of metal superoxide and peroxide structures from natural abundance O(2) are reported. The (18)O EIEs determined over a range of temperatures are compared to those calculated on the basis of vibrational frequencies. Considering all vibrational modes in a "full frequency model" is found to… (More)
DOI: 10.1021/jp807796c


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