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Proton transfer reaction of hydrogen chloride with ammonia: Is it possible in the gas phase?

Abstract:

The mechanism of proton transfer between HCl and NH<inf>3</inf> and the effects of individual water molecules on the reaction are investigated by calculating the structures and energetics of a series of molecule clusters HCl-NH<inf>3</inf>-(H<inf>2</inf>O)<inf>n</inf> (n = 0, 1, 2, 3) using high level ab initio theory. Without water, the system exists as a simple hydrogen-bonded complex and no proton transfer occurs from HCl to NH<inf>3</inf>. The first water molecule was found to induce a nearly flat potential energy pathway for proton transfer, but at least two water molecules must be involved for complete proton transfer from HCl to NH<inf>3</inf>. The study supports the likelihood of gas phase proton transfer in HCl-NH<inf>3</inf> in the presence of water vapor.