DFT (B3LYP) calculations demonstrate that the equilibrium isotope effects (EIEs) for coordination and oxidative addition of H-2 to [W(CO)(5)] do not exhibit a simple exponential variation with temperature; rather, the EIEs exhibit a maximum, with the EIEs being inverse (< 1) at low temperature and normal (> 1) at high temperature. At each temperature, the EIE for coordination of dihydrogen is less than that for oxidative addition, such that the EIE for the interconversion of W(CO)(5)(eta(2)-H-2) is normal, with deuterium favoring the nonclassical (dihydrogen) site at all temperatures.
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