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Revisiting nucleophilicity: an index for chemical reactivity from a CDFT approach.

Guillaume HoffmannHenry ChermetteChristophe Morell
Published in: Journal of molecular modeling (2024)
Experimentally, Mayr's experimental parameters accounting for nucleophilicity were selected for the pyrrolidines. This study used DFT calculations at the B3LYP/Aug-cc-pVTZ level of theory using the Gaussian 16 program. Geometry optimization was thus performed, and the methodology employed for the computation of quantum reactivity descriptor is presented. Solvent effect was also taken into account using IEFPCM, and empirical dispersion correction (GD3) was employed.
Keyphrases
  • density functional theory
  • molecular dynamics
  • quality improvement
  • ionic liquid
  • molecular dynamics simulations
  • molecular docking