Synthesis, crystal structure, Hirshfeld surface analysis, DFT calculations, 3D energy frameworks studies of Schiff base derivative 2,2′-((1Z,1′Z)-(1,2-phenylene bis(azanylylidene)) bis(methanylylidene)) diphenol

The title compound 2,2'-((1Z,1'Z)-(1,2-phenylene bis(azanylylidene)) bis(methanylylidene)) diphenol was synthesized with a good yield. The crude product was recrystallized using ethanol and acetonitrile as solvent. Elemental analysis and spectroscopic analysis (NMR, LC-MS) were done to elucidate the structure. The compound was characterized by single crystal X-ray diffraction. The intermolecular interaction of the type and C-H center dot center dot center dot O between the molecules in a crystal was shown by Hirshfeld surface analysis. Intramolecular interactions of the type O-H center dot center dot center dot N was shown by atoms in molecule (AIM) theory calculations. The energy framework calculations revealed that the dispersion energy is dominant. The orbital energy gap between HOMO and LUMO was found to be 3.9678 eV. The charge distribution in the compound is visualised using molecular electrostatic potential surface. (C) 2021 Published by Elsevier B.V.