How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models
We present a comparative study of solvent effects on the N-15 NMR shielding constants and the lowest electronic excitation energy (n -> pi*) in the three diazines (pyrazine, pyrimidine, and pyridazine) in aqueous solution. This solvent is modeled using either a polarizable continuum model (PCM) or a discrete polarizable model (DPM). We analyze the results obtained with the two models in terms of d
