Experimental and Calculated Hydration Energies of Aromatic Ions (values in eV )

1. Mass spectrometric studies of binding energies in binary clusters (A-B) require knowing the solvation energy of the ion, SE(BH+-A). In the course of our work, we discovered that the hydration energy of protonated benzene, had never been measured experimentally and that the value recommended in the literature, based on an empirical estimate, was significantly in error. Hydration Energies of Aromatic Ions in the Gas PhasePaul G. Wenthold, Dept of Chemistry, Purdue University, West Lafayette IN Accurate calculations of binding energies for protonated benzene are obtained by using larger basis sets (6-311++G(3df,2p), and predict the structure of the cluster to be a benzene solvated hydronium ion. RH+-H2O  RH+ + H2O Experimental and Calculated Hydration Energies of Aromatic Ions (values in eV) Solvation energies of hydrocarbon ions are significantly out of line with what is expected based on their proton affinities