Abstract
A molecular mechanics simulation study of ammonium and amide ion solvation in ammonia is combined with quantum calculations to estimate the pK of the auto-protolysis reaction 2NH3→NH4++NH2−. While the dielectric constant of liquid ammonia decays with increasing temperature, we find the auto-protolysis reaction to be shifted towards the product side. This is rationalized from discriminating the overall reduction of the polarity of liquid ammonia from local (nearest neighbor molecules) solvent binding to the ammonium and amide ions. Indeed, constant-volume simulations show that NH4+/NH2− ion coordination prevails heating up to 500K thus leading to practically constant solvation energy.
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