ArticleRSC advances2022
Potential energy barrier for proton transfer in compressed benzoic acid.
Article in RSC advances, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 author at 1 institution in 1 country.
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Abstract
Benzoic acid (BA) is a model system for studying proton transfer (PT) reactions. The properties of solid BA subject to high pressure (exceeding 1 kbar = 0.1 GPa) are of particular interest due to the possibility of compression-tuning of the PT barrier. Here we present simulations aimed at evaluating the value of this barrier in solid BA in the 1 atm - 15 GPa pressure range. We find that pressure-induced shortening of O⋯O contacts within the BA dimers leads to a decrease in the PT barrier, and subsequent symmetrization of the hydrogen bond. However, this effect is obtained only after taking into account zero-point energy (ZPE) differences between BA tautomers and the transition state. The obtained results shed light on previous experiments on compressed benzoic acid, and indicate that a common scaling behavior with respect to the O⋯O distance might be applicable for hydrogen-bond symmetrization in both organic and inorganic systems.
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