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Transition-state theory bond extension, from

Another surprising result of these calculations was that they suggested the relationship between the magnitude of the secondary a-deuterium KIE and transition state structure that had been based on experimental results (Streitwieser et al., 1958 Bartell, 1961 Kaplan and Thornton, 1967) was incorrect. Wolfe and Kim plotted the calculated secondary a-deuterium KIE at various levels of theory versus a looseness parameter, L, for the transition state. The L parameter was defined as the sum of the percentage extension of the C—X and the C—X bonds on going from the reactant (product) to... [Pg.152]

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