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

G La Penna and F Machetti, MOLECULES, 29, 9 (2024).

DOI: 10.3390/molecules29010009

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 alpha position in nitro compounds when the amide linkage an ammonium group is inserted into the alpha substituent.

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