N. Kumar, P. Mayavel, I. Muthuvel
Dec 1, 2020
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Chemical Data Collections
Abstract
Abstract Two Schifff's bases (E)-1-benzyl-N-(4-fluorobenzylidene)piperidin-4-amine (I) and (E)-1-benzyl-N-(naphthalen-2-ylmethylene)piperidin-4-amine (II) were prepared by ZnFe2O4 catalyst assisted microwave irradiated condensation method under solvent-free conditions. Synthesised Schiff's bases (I) and (II) were crystallized by a slow evaporation technique. High-quality single crystals of (I) and (II) were developed from ethanol and therefore reasonable crystal measurements are 0.28 × 0.26 × 0.21 (I) and 0.21 × 0.25 × 0.35 mm (II) and these crystals possess orthorhombic and monoclinic crystal system with the space group of P21 and P21/c respectively. Theoretical calculations were performed utilizing DFT (B3LYP) strategy with 6-31G(d,p) because of the basis set to derive the optimized geometry, dipole moment, HOMO-LUMO energy, molecular electrostatic potential, Mulliken charge population and first-order molecular hyperpolarizality (β). Further, these Schiff's bases were characterized by elemental analysis, FT-IR, 1H & 13C NMR and HR-MS spectroscopy.