Theoretical calculations nitration, aromatic

Relatively few theoretical studies have been devoted to the nitration of aromatics in solution. The main reason stems from the difficulty of treating solute-solvent interactions within a quantum chemical framework. Although it is in principle possible to represent the solvent explicitly, such a procedure is generally not applicable, since a very large number of solvent molecules are needed to get an accurate representation of the PES for a solution reaction. This is particularly true for reactions involving ions or zwitterions. The most common approach for representing the solvent in quantum chemical calculations is instead by a dielectric continuum approach, such as the polarizable continuum model (PCM) [57]. This type of approach can be combined with a few explicit solvent molecules in cases where the solvent is expected to play an active role in bond breaking or bond formation [58]. 

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