| Abstract
| - DFT (B3LYP) calculations demonstrate that the equilibrium isotope effects (EIEs) for coordination and oxidative addition of H2 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(η2-H2) is normal, with deuterium favoring the non-classical (dihydrogen) site at all temperatures.
- DFT (B3LYP) calculations demonstrate thatthe equilibrium isotope effects (EIEs) for coordinationand oxidative addition of H2 to [W(CO)5] do not exhibita simple exponential variation with temperature; rather,the EIEs exhibit a maximum, with the EIEs beinginverse (<1) at low temperature and normal (>1) at hightemperature. At each temperature, the EIE for coordination of dihydrogen is less than that for oxidative addition, such that the EIE for the interconversion ofW(CO)5(η2-H2) is normal, with deuterium favoring thenonclassical (dihydrogen) site at all temperatures.
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