Cycloaddition of ozone to allyl alcohol, acrylic acid and allyl aldehyde: A comparative DFT study

► We evaluate theoretically the effect of different functional groups. ► The electron-withdrawing inductive effect will reduce the reactivity. ► -CH2OH, -COOH, and -CHO groups will decrease the reactivity towards ozone in turn. ► NBO analysis performs the charge transfer and orbital interactions. ► The rate constants are calculated in the temperature range of 200-3000 K.