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Pseudospectral calculation of the gas-phase acidities of aliphatic alcohols

✍ Scribed by Clarissa O. Da Silva; Edilson C. Da Silva; M. A. Chaer Nascimento

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
142 KB
Volume
74
Category
Article
ISSN
0020-7608

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✦ Synopsis

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 p K results for alcohols in water solution show a a reasonable agreement with the available experimental data. Also, the fact that the Ž . pseudospectral formulation of both Hartree᎐Fock HF and the local Møller᎐Plesset Ž . second-order perturbation theory L-MP2 have been used, makes the procedure applicable to much larger molecules.

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