In this article, the role of noncovalent interactions (NCI) on four types of cycloaddition reactions in different solvents was investigated by employing quantum chemistry calculations. For this purpose, explicit and implicit solvation models were applied in the experimental conditions of temperature and pressure. NCI analysis indicates that van der Waals (vdW) interactions, as a part of NCI, change the stability and Gibbs energy of the transition states (TSs), which in turn affects the rate of the reaction. On the basis of NCI analysis, a partial covalent nature of the forming C C bonds at the TSs was confirmed. Energy analysis confirms that vdW interactions can be considered as the main part of the solute-solvent interactions in the cycloaddition reactions. Moreover, cycloaddition reactions of the polar reactants are faster in polar solvents, while nonpolar solvents induce a contrast effect on the rate of these reactions.

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