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Dynamic Effects in Intramolecular Schmidt Reactions: Entropy, Electrostatic Drag, and Selectivity Prediction.

Qing SunXin LuDean Joseph Tantillo
Published in: Chemphyschem : a European journal of chemical physics and physical chemistry (2021)
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.
Keyphrases
  • density functional theory
  • molecular dynamics
  • molecular dynamics simulations
  • energy transfer
  • structural basis
  • molecular docking
  • gram negative
  • multidrug resistant