Abstract:   The Unified Reaction Valley approach (URVA) analyses a chemical reaction by monitoring the changes in the reaction path direction and curvature, both expressed as a function of the path length s. This leads to a partitioning of the reaction path into reaction phases. Utilizing local vibrational modes associated with the internal coordinates of the reaction-complex, the chemical character of each reaction phase is identified. � We will apply URVA to derive a general mechanism for 1,3 dipolar cycloadditions. We will demonstrate that the mechanism of these reactions is decided at an early stage when electron polarization and charge transfer take place. Rebybridization and the formation of radicaloid (biradicaloid) structures play an essential role. In a typical 1,3-cycloaddition reaction four reaction phases can be distinguished, where two of them decide on the nature of the transition-state and the barrier height. Rules are given how to design 1,3-cycloadditions leading to special products.

Unified Reaction Valley approach: New insights into the mechanism of 1,3 dipolar dycloadditions

244th National Meeting (2012)

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