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Keywords:

  • cycloaddition;
  • cyclo-diradicals;
  • dipole bending;
  • trajectory calculations;
  • transition states

Abstract

Thumbnail image of graphical abstract

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.