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| - How Do Strong Hydrogen Bonds Affect the Acidities of Carbon Acids? An ab InitioMolecular Orbital Study
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| - The deprotonation energies and proton affinities of acetaldehyde have been determined using ab initio molecularorbital calculations at the MP2/D95** level for the parent molecules and the hydrogen bonding dimers formedfrom a keto and an enol tautomer. The C−H deprotonation energies of acetic acid and its hydrogen-bondeddimer have been similarly determined. In all cases, the deprotonation energy is greatly enhanced in the dimericform. The proton affinity is likewise enhanced for two cases studied. The current results suggest thatenhancements of both acidities and basicities of 20−30 kcal/mol might be expected in enzymes where suchhydrogen bonds are possible.
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