| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7809248 | Journal of Molecular Structure | 2016 | 10 Pages |
Abstract
Quantum mechanical studies are carried out extensively on the new generation drug, Celecoxib (CXB). The variation in electron density at the global minimum, HOMO-LUMO and the energy of intra-molecular interactions of CXB are discussed. Mulliken population analysis is carried out and thermodynamic properties of the title compound are calculated.91
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Authors
B. Vijayakumar, V. Kannappan, V. Sathyanarayanamoorthi,