Dynamics of 1,3-Dipolar Cycloaddition Reactions of Diazonium Betaines to Acetylene and Ethylene: Bending Vibrations Facilitate Reaction


  • We are grateful to the National Science Foundation for financial support and NCSA (TG-CHE040005N) for computer time. Trajectory animations of reactions of 1,3-dipoles with acetylene and ethylene are available online at∼lxu01pku.


Getting the bends: The dynamics of 1,3-dipolar cycloaddition reactions have been explored by decomposing transition vector, quasi-classical trajectories, and single trajectories. Dipole bending (see picture) makes the largest contribution to the TS distortion energy and constitutes the major part of transition-state distortion energy in the favored concerted pathway.

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