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First-Principles Prediction of the p K a s of Anti-Inflammatory Oxicams

Ho, Junming; Coote, Michelle; Franco Perez, Marco; Gomez Balderas, Rodolfo

Description

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

CollectionsANU Research Publications
Date published: 2010
Type: Journal article
URI: http://hdl.handle.net/1885/60787
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp107890p

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