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Benzoic acid (BA) is a model system for studying proton transfer (PT)reactions. The properties of solid BA subject to high pressure (exceeding 1kbar = 0.1 GPa) are of particular interest due to the possibility ofcompression-tuning of the PT barrier. Here we present a simulations aimed aevaluating the value of this barrier in solid BA in the 1 atm - 15 GPa pressurerange. We find that pressure-induced shortening of the O...O contacts withinthe BA dimers leads to a decrease in PT barrier, and subsequent symmetrizationof the hydrogen bond. However, this effect is obtained only after taking intoaccount zero-point energy (ZPE) differences between BA tautomers and thetransition state. The obtained results shed light on previous experiments oncompressed benzoic acid, and indicate that a common scaling behavior withrespect to O...O distance might be applicable for hydrogen-bond symmetrizationin both organic and inorganic systems.

Potential energy barrier for proton transfer in compressed benzoic acid