Article ID Journal Published Year Pages File Type
5387644 Chemical Physics Letters 2008 8 Pages PDF
Abstract
We investigated the acetohydroxamate-induced β-elimination reaction in protonated N-[2-(2-pyridyl)ethyl]quinuclidinium, to test computational methodologies against kinetic experimental data. Except a discrepancy in the reproduction of the pKa of the acetohydroxamic acid, the calculated free-energy profile is in excellent agreement with the experiment, showing the general reliability of the present approach.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
A DFT investigation of base-catalyzed β-elimination reactions in water solution for systems activated by the pyridine ring: Theory vs. experiment
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