Abstract
The acidity of aliphatic alcohols in gas phase is reinvestigated with the aim at establishing the simplest, yet reliable, level of description to be used for the solute in a solution-phase acidity calculation. It is shown that a procedure which includes only the differential correlation effects arising from the O–H bond being broken and its first neighbor bonds can generate reliable results for a comparative study of gas-phase and solution-phase acidities, thus considerably reducing the computational effort to obtain such a property in solution. Preliminary pKa results for alcohols in water solution show a reasonable agreement with the available experimental data. Also, the fact that the pseudospectral formulation of both Hartree–Fock (HF) and the local Moller–Plesset second-order perturbation theory (L-MP2) have been used, makes the procedure applicable to much larger molecules. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 417–422, 1999
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