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

K Sarojini, H Krishnan, CC Kanakam…

Index: Sarojini; Krishnan; Kanakam, Charles C.; Muthu Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2013 , vol. 108, p. 159 - 170

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Citation Number: 19

Abstract

Abstract 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 ...