Underwater: a Computational Examination of the Gas-phase Basicity Scale Weaker than 167 kcal/mol.

摘要

-The dissociative protonated bases clearly are problems in establishing an equilibrium scale. Even the alternative site ones can access those energies in the double well, up to ca. 20-25 kcal/mol. -The dissociative protonated bases may be slower in proton transfer than the others; this has not been well established in cations, unlike anions.