Replication Data for: Asymmetric organocatalytic addition of malononitrile to trifluoromethyl arylketimines: a viable entry to chiral alpha-CF3 quaternary aminoesters

This dataset contains the optimized XYZ geometries of all transition states associated with the five proposed coordination models discussed in the associated publication The dataset also includes the optimized global minimum structures of catalyst 1a, which were used for the computational estimation of its pKa values and to describe the acid-base properties of the bifunctional iminophosphorane catalyst.

Transition-state geometries were generated using the Gaussian software package at the PM6 semiempirical level, whereas pKa-related calculations were performed at DFT level using M06-2X functional and 6-311++G (d,p) basis set in combination with SMD solvation model.