{Reference Type}: Journal Article
{Title}: Probing Reactivity with External Forces: The Case of Nitroacetamides in Water.
{Author}: La Penna G;Machetti F;
{Journal}: Molecules
{Volume}: 29
{Issue}: 1
{Year}: 2023 Dec 19
{Factor}: 4.927
{DOI}: 10.3390/molecules29010009
{Abstract}: 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.