Synthesis, X-Ray Crystallography, Vibrational Spectroscopy, Thermal and DFT Studies of (E)-6

Abstract

A novel pyridazin-3(2H)-one derivative, (E)-6-(4-methylstyryl)-4,5-dihydropyridazin-3(2H)-one ( 3 ) has been synthesized and characterized by FT-IR, UV-vis, H-1 and C-13 NMR, TGA/DTA thermal analysis and single-crystal X-ray diffraction. Furthermore, the molecular geometry, vibrational frequencies, electronic absorption spectra, chemical shift values, HOMO-LUMO analysis, frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) surface map of the title compound were calculated using DFT/B3LYP method with 6-31 + G (d,p) basis set. A comparison among the experimental and calculated results indicates that the vibrational frequencies, maximum electronic absorption wavelengths and chemical shift values are in a good agreement with each other. The intermolecular interactions in the crystal structure were investigated using Hirshfeld surface analysis. TGA/DTA thermal analysis revealed that the title compound is thermostable to its melting point. (c) 2020 Elsevier B.V. All rights reserved.