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Prediction of the Basicities of Pyridines in the Gas Phase and in Aqueous Solution

✍ Scribed by Hawe, Glenn I.; Alkorta, Ibon; Popelier, Paul L. A.


Book ID
121297191
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
360 KB
Volume
50
Category
Article
ISSN
0095-2338

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Relative basicities of carboxylate lone
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## 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