Correlations between the solvent hydrogen bond acceptor parameter β and the calculated molecular electrostatic potential

We have shown that there exist good correlations between the solvatochromic hydrogen bond acceptor parameter β nd V_min for four series of oxygen and/or nitrogen-containing molecules. Our results confirm that the calculated electrostatic potential, which refers to the gas-phase molecule, can be quantitatively related to its ability in solution to accept a proton in a solute to solvent hydrogen bond. The fact that different families of compounds must be treated separately indicates of course that other factors are important as well.