Wednesday, November 18, 2020
Computational Molecular Science and Engineering Forum (21) (Poster Gallery)
Replacing toxic solvents used to carry out organic chemistry reactions with less toxic “green” alternatives would have major implications for the sustainability of chemical production. Indeed, many of the solvents currently used in the chemical industry are hazardous to human health and detrimental to the environment [1]. In this work, we investigated the effect of different types of toxic and non-toxic solvents on the kinetics of nucleophilic substitution and addition organic chemistry reactions. Reaction rate constants were computed with transition state theory by using density functional theory (DFT), string methods, and eigenvector following. In order to evaluate the possible participation of the solvent in the reaction, the presence of solvents was described by the implicit COSMO model with and without the addition of an explicit solvent molecule. Our results confirm the importance of including the solvent and provide an initial data set to guide the prediction of reaction rate constants in solvents.