Probability of reaction pathways of amine with epoxides in the reagent ratio of 1:1 and 1:2

The algorithm for generating and estimating the probability of possible reaction pathways for multichannel bimolecular interactions was used to predict the reaction products in the reagent ratio of 1:1 and 1:2. Here, we have considered the possible reaction pathways of the reaction of amine (1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethanamine (1) with epoxides 2-((cyclohexyloxy)methyl)oxirane (2), 2-(phenoxymethyl)oxirane (3), N-(oxiran-2-ylmethyl)-N-phenylbenzenesulfonamide (8) in order to explain experimental observed data, which indicate differences in the reactivity of glycidyl ethers and glycidylsulfonamide with framework amines. Based on the proposed algorithm (Borysenko et al. 2021), we have investigated the reaction in the reagent ratio of 1:1 and 1:2. Calculated values of activation barriers indicate a low probability of formation of interaction products of amine (1) with epoxide (8) with a (1:2) reagent ratio due to steric hindrances in the reaction center.