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Indian Journal of Pure & Applied Physics (IJPAP) >
IJPAP Vol.49 [2011] >
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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