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Protium -Deuterium Fractionation Factors for Organic Molecules Calculated From Vibrational Force Fields

New valence force fields have been calculated for forty-seven small organic molecules and used to calculate protium-deuterium fractionation factors. Factors for molecules of the type CH3X and HCOX have been found to correlate with the electronegativities of X and the CX bond lengths. The effects of cumulative substitution on a given C atom on the alpha CH fractionation factors have been examined. Some uses of the factors in mechanistic analysis are discussed.