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IJPAP Vol.49(04) [April 2011] >

Title: Quantum chemical studies on crystal structures of sulphacetamide and sulphasalazine
Authors: Patel, U H
Gandhi, Sahaj A
Keywords: Molecular structure
Dihedral angle
Intermolecular interaction
Ab-initio calculation
Density functional theory
Issue Date: Apr-2011
Publisher: NISCAIR-CSIR, India
Abstract: Quantum chemical calculations of sulphacetamide, N-acetyl-4-amino benzene sulphonamide and sulphasalazine, 2-hydroxy-5-[4-(1H-pyridin2-ylidenesulphamoyl)-phenylazo]-benzoic acid have been carried out by Gaussian-03 software. The molecular structures of sulphacetamide and sulphasalazine crystallize in the tetragonal and monoclinic system with space groups P41 and P21/c, respectively. The stability of the molecular structure in sulphacetamide is due to a network of strong N−H…O and C−H…O hydrogen bond interactions and in sulphasalazine is due to strong hydrogen bonds like O-H…O and N−H…N type of interactions along with non-conventional- and C−H…O interactions. Comparison with RHF and DFT computational calculations supports the observations.
Page(s): 263-269
CC License:  CC Attribution-Noncommercial-No Derivative Works 2.5 India
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Source:IJPAP Vol.49(04) [April 2011]

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