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
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.