Abstract
DFT calculations were carried out on the carbon and oxygen isotopomers of CO and Ni(CO) 4 and results compared with (Spindel's) experimental results on the carbon and oxygen isotope exchange equilibria between CO and Ni(CO) 4. The isotopic equilibrium constants, K B, of carbon and oxygen exchange reactions between CO and Ni(CO) 4 complexes were theoretically calculated as the ratio of the reduced partition function ratios (RPFRs) of the 13C/ 12C and 18O/ 16O isotopic pairs for CO and Ni(CO) 4 on the assumption of the internal harmonic vibrations. The agreement between calculated separation factor and Spindel's experimental data are surprisingly good, including the temperature dependence.
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