Gaussian 16 density functional theory (DFT) calculation outputs supporting 'Reaction dynamics as the missing puzzle piece: the selectivity in oxazaborolidinium ion-catalysed reactions'

The selectivity in a group of oxazaborolidinium ion-catalyzed reactions between aldehyde and diazo compounds cannot be explained using transition state theory. VRAI-selectivity, developed to predict the outcome of dynamically controlled reactions, can account for both the chemo- and the stereo-selectivity in these reactions, which are controlled by reaction dynamics. Subtle modifications to the substrate or catalyst substituents alter the potential energy surface, leading to changes in predominant reaction pathways and altering the barriers to the major product when reaction dynamics are considered. In addition, this study suggests an explanation for the mysterious inversion of enantioselectivity resulting from the inclusion of an ortho group in the catalyst.

We present key DFT structures from the study in this dataset.