Density functional theory calculations (DFT), as well as hybrid methods (B3LYP) and HF method for MWCNTs have been carried out to study structural stability. The geometry of the MWCNTs have been optimized at DFT and HF methods within CCPTZ-CCPVZ, EPR-II, EPR-II, 6-31G* and 6-31++G** basis sets. According to GIAO method, NMR parameters have been evaluated. The Gaussian quantum chemical package is used for all calculations. The gauge including atomic orbital (GIAO) approach was applied for chemical shielding calculations of (5, 5)@(10, 10), (3, 3)@(7, 7), (4, 4)@(8, 8) DWCNTs.

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Sulfonamides were the first antimicrobial to be developed and their discovery laid the foundation for many of the concepts and techniques used in modern drug discovery. Sulfonamide-based compounds were extensively used for antibacterial agents and are the second antimicrobial agents. Moreover, Antibiotics are widely used in human and veterinary medicine for the prevention and treatment of bacterial infectious diseases. An important but often disregarded aspect of antibiotic use is the fate of antibiotic residues entering the environment. The investigation of sulfonamides intra single-walled carbon nanotube (SWCNT) has been studied by theoretical methods. It has been established the best structural and functional of sulfonamide. A number of computational chemistry studies carried out to understand the conformational preferences that may be attributed to stereo electronic effects. These results show the minimized structure of sulfonamide intra SWCNT, calculated potential energy for important dihedral angles, and the effect of temperature on geometry of optimized structure. However, the sulfonamide-SWCNT compound has been displayed different spectrum of gas phase and solvent NMR by GIAO approximation, which appears the results of the determination of the number of active sites in sulfonamide-SWCNT that has the most shifting at indicated model. This model provides an atomistic analysis of the sulfonamide-SWCNT strategy and its implications for further investigations of drugs.