Synthesis, structural characterization by experimental and theoretical approaches of a new hydrazine derivative Schiff base compound

Abstract

In this work, 6,6′-((1E,1′E)-hydrazine-1,2-diylidenebis(methanylylidene))bis(3,4-dimethoxyphenol), C18H20N2O6, which is a new symmetrical hydrazine derivative Schiff base compound was synthesized and characterized by elemental analysis, such as FT-IR and Raman, UV-Vis, NMR (1H and 13C) spectroscopies. In addition, the title compound’s thermal behavior was analyzed using TG/DTA techniques. The structure was determined by the X-ray diffraction (XRD) technique performed on a single crystal. Besides, computational methods were performed with the Density Functional Theory (DFT)/B3LYP method using the 6-311++G(d,p) basis set. The UV-Vis, chemical shifts for NMR, harmonic vibrational frequencies, infrared intensities, and Raman scattering activities in the ground state were performed same levels of theory. Intra- and inter-molecular interactions were determined using HS analysis. On the other hand, nucleophilic and electrophilic interactions were investigated using MEP and Fukui analysis. The experimental and computational results were compared comprehensively. To be able to examine the binding pattern of the compound with the PDB ID: 3BPF inhibitor targets were determined computationally by molecular docking studies. And also, HOMO and LUMO analysis, Mulliken and natural charge analysis, thermodynamic and non-linear optical properties were determined.