Abstract
The reactants, ion-dipole complexes, transition states, and products for the nucleophilic displacement reactions X - +H 2 NY→H 2 NX+Y - have been optimized at the ab initio DZP+/SCF level of theory for X, Y=F, Cl, OH, CN, and H. The intrinsic barriers for the degenerate reactions (25.3, 22.9, 38.8, and 75.3 kcal/mol for X=Y=F, Cl, OH, and CN, respectively) are larger than the corresponding values for carbon species. The intrinsic barriers ΔE X,Y correlate with the degree of the N-X and N-Y bond elongations in the transition structures. Both intrinsic and overall barriers can be interpreted with the aid of Marcus theory
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