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- W2067352974 abstract "Abstract The apparent discrepancy between the barrier height ( V 0 ) observed by NMR spectroscopy (1–2 kcal mol −1 for crystals of several carboxylic acids) and that estimated by an ab initio method (7.1–9.1 kcal mol −1 for isolated formic acid) for the double proton transfer in carboxylic acids is investigated. The intermolecular potential energy at the transition state in the crystalline field is compared with that at an equilibrium state. It is shown that the field effect at the transition state reduces the barrier height V 0 in crystalline benzoic acid by 0.7–2.4 kcal mol −1 ." @default.
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- W2067352974 date "1986-07-01" @default.
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- W2067352974 title "Field effect on the transition state of the proton transfer in crystalline benzoic acid" @default.
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- W2067352974 doi "https://doi.org/10.1016/0022-2860(86)85037-2" @default.
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