Transition state looseness and α-secondary kinetic isotope effects

摘要

The correlation between hydrogen/deuteriumα-secondary kinetic isotope effects and transition state looseness has been investigated by MP2/6-31+ + G(d, p) calculations on three identity X~_ + CH_3X Sn2 reactions. By varying the C-X distances in these systems it is shown that the secondary kinetic isotope effect increases with increasing transition structure looseness.