Synthesis, structural, spectroscopic studies, NBO analysis, NLO and HOMO-LUMO of 4-methyl-N-(3-nitrophenyl)benzene sulfonamide with experimental and theoretical approaches.

@article{Sarojini2013SynthesisSS,
  title={Synthesis, structural, spectroscopic studies, NBO analysis, NLO and HOMO-LUMO of 4-methyl-N-(3-nitrophenyl)benzene sulfonamide with experimental and theoretical approaches.},
  author={K. Sarojini and Harinarayan Krishnan and Charles Christopher Kanakam and S. Muthu},
  journal={Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy},
  year={2013},
  volume={108},
  pages={
          159-70
        }
}
The sulfonamide compound, 4-methyl-N-(3-nitrophenyl)benzene sulfonamide (abbreviated as 4M3NPBS) has been synthesized and characterized by FTIR, FT-Raman NMR, single crystal X-ray diffraction and thermal analysis. Density functional (DFT) calculations have been carried out for the title compound by performing DFT level of theory using B3LYP/6-31G(d,p) basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational… CONTINUE READING
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