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Title of article :
Crystal structure and electronic properties of two nimesulide derivatives: A combined X-ray powder diffraction and quantum mechanical study
Author/Authors :
Bhattacharya، نويسنده , , Abir and Ghosh، نويسنده , , Soumen and Kankanala، نويسنده , , Kavitha and Reddy، نويسنده , , Vangala Ranga and Mukkanti، نويسنده , , Khagga and Pal، نويسنده , , Sarbani and Mukherjee، نويسنده , , Alok K.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2010
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Abstract :
Crystal structures of two nimesulide derivatives, C13H14O3N2S (2) and C21H16O5N2S (3), have been determined from X-ray powder diffraction data and their electronic structures were calculated at the DFT level. The optimized molecular geometries of 2 and 3 correspond closely to that obtained from the crystallographic analysis. Intermolecular hydrogen bonds and π…π stacking interactions form supramolecular assembly in both compounds. The HOMO–LUMO energy gap (>2.2 eV) indicates a high kinetic stability of both compounds. Although the compound 2 does not exhibit any anti-inflammatory activity, 3 can induce 34% edema inhibition in rat paws.
Journal title :
Chemical Physics Letters
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