Chemphyschem : a European journal of chemical physics and physical chemistry | 2021
Dynamic Effects in Intramolecular Schmidt Reactions - Entropy, Electrostatic Drag and Selectivity Prediction.
Abstract
Electrostatic drag in the intramolecular Schmidt reactions of azidopropylcyclohexanones is characterized using density functional theory (DFT) calculations and direct dynamics simulations. Despite resulting from enthalpically favorable interactions, electrostatic drag slows down N2 loss during formation of bridged lactam products, an effect with implications for controlling product selectivity.