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Relative basicities of carboxylate lone pairs in aqueous solution

✍ Scribed by Julianto Pranata

Publisher
John Wiley and Sons
Year
1993
Tongue
English
Weight
549 KB
Volume
14
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Relative basicities of the lone pairs of the acetate ion have been determined using ab initio calculations for the gas phase and Monte Carlo simulations for the aqueous phase. The syn lone pair is found to be more basic by only 1.25 pK~a~ units. This small difference is the result of a large intrinsic preference for the syn conformer of the conjugate acid in the gas phase, offset by an almost equally large preferential solvation of the anti conformer in the aqueous phase. The better solvation of the anti conformer is due to stronger solute–solvent interactions. Β© 1993 John Wiley & Sons, Inc.

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