Synthesis, characterization, spectroscopic properties, DFT calculations and antimicrobial activities of p-toluenesulfonamide,N,N′-1,3-propanediylbis(ptspr) and [Cu(II) (phenanthroline)2]ptspr

In this paper, p-toluenesulfonamide,N,N'-1,3-propanediylbis (ptspr) and [Cu(II) (phenanthroline)2]ptspr compounds has been synthesized for the first time and they characterized by X-ray diffraction, elemental analysis, FT-IR, H-1, C-13, heteronuclear chemical-shift correlation (HETCOR) and correlation spectroscopy (COSY) NMR spectroscopies. The optimized molecular structures of the compounds were also calculated by using the DFT/B3LYP method with 6-311++G (d,p)/LanL2DZ basis sets. The vibrational frequencies, intensities of vibrational bands and, H-C nuclear magnetic resonance (NMR) chemical shifts of the molecules were calculated. Additionally, nonlinear optical properties (NLO), fragments contributions in HOMO and LUMO molecular orbitals were investigated with the same level of theory. All of the calculated properties were compared with the experimental values of this study and it is seen that all physical and chemical parameters calculated are very consistent with the experimental results. In addition, the antimicrobial activities of synthesized compounds were studied against some Gram-positive and Gram-negative bacteria by using the microdilution and disk diffusion method. It was determined from the results of this study that the antimicrobial activity screening showed the complex have more activity than ligand against the tested bacteria. (C) 2018 Elsevier B.V. All rights reserved.