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Probing Reactivity with External Forces: The Case of Nitroacetamides in Water.

Giovanni La PennaFabrizio Machetti
Published in: Molecules (Basel, Switzerland) (2023)
Many computational methods have been applied to interpret and predict changes in reactivity by slight modifications of a given molecular scaffold. We describe a novel and simple method based on approximate density-functional theory of valence electrons that can be applied within a large high-performance computational infrastructure to probe such changes using a statistical sample of molecular configurations, including the solvent. All the used computational tools are fully open-source. Following our previous application, we are able to explain the high acidity of C-H bond at α position in nitro compounds when the amide linkage an ammonium group is inserted into the α substituent.
Keyphrases
  • density functional theory
  • single molecule
  • molecular dynamics
  • ionic liquid
  • quantum dots
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  • dna methylation
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  • human immunodeficiency virus