Illumination of molecular structures by theoretical methods and investigation of non-linear optical properties of 5-nitro-2-furaldehydemethanesulfonylhydrazone

In this study, molecular structure of the 5-nitro-2-furaldehyde methanesulfonylhydrazone molecule, a derivative of the sulfonamides used in the construction of antibacterial drugs, was optimized with the density function theory (DFT), B3LYP functional and the 6-311 ++ G (d, p) basis set and the lowest energy molecular structure was determined. Vibration frequencies were then calculated using optimized geometric parameters and the total energy distributions (TED) of the experimentally selected bands were theoretically calculated and characterized. Three-dimensional molecular electrostatic potential (MEP) map of this molecule was drawn using the DFT method. In addition, HOMO, LUMO molecular orbital energies that examine the interaction of the molecule with other molecules and chemical reactivity descriptors, nonlinear optical properties (NLO), Mulliken atomic charges were investigated. As a result of the calculations made, experimental results of XRD and FT-IR were found to be compatible with the theoretical results. It was been determined that the 5-nitro-2-furaldehydemethanesulfonylhydrazone molecule had a value of approximately 13.52-9.82 times greater than that of urea according to the hyperpolarizability results obtained using different functionals and is a candidate molecular system for technological applications of nonlinear optical characterization materials. Calculations were performed on Gaussian 09 (Linux), Gauss View 5.0 and SQM 1.0 package programs.