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- W2080487071 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 Møller–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" @default.
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- W2080487071 date "1999-01-01" @default.
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- W2080487071 title "Pseudospectral calculation of the gas-phase acidities of aliphatic alcohols" @default.
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- W2080487071 doi "https://doi.org/10.1002/(sici)1097-461x(1999)74:4<417::aid-qua5>3.0.co;2-j" @default.
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