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

Date

2010

Authors

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

Journal Title

Journal ISSN

Volume Title

Publisher

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

Description

Keywords

Keywords: Anti-inflammatories; Comparison with experiments; Composite method; COSMO-RS; Error cancellation; First-principles; Gas-phase equilibria; Gasphase; Proton exchange; Protonation state; Solvation free energies; Solvent model; Thermodynamic cycle; Various de

Citation

Source

Journal of Physical Chemistry A

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

10.1021/jp107890p

Restricted until

2037-12-31