First-Principles Prediction of the p K a s of Anti-Inflammatory Oxicams
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Ho, Junming
Coote, Michelle
Franco Perez, Marco
Gomez Balderas, Rodolfo
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American Chemical Society
Abstract
The gas- and aqueous-phase acidities of a series of oxicams have been computed by combining M05-2X/6-311+G(3df,2p) gas-phase free energies with solvation free energies from the CPCM-UAKS, COSMO-RS, and SMD solvent models. To facilitate accurate gas-phase
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Journal of Physical Chemistry A
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2037-12-31
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