Synthesis, Structural Investigation and DFT Calculations of Cadmium (II) Fluorine-Substituted β-Diketonate: A Precursor to Producing Pure Phase Nano-Sized Cadmium (II) Oxide

Abstract

A novel aza-aromatic base adduct of a cadmium(II) fluorine-substituted β-diketonate, [Cd(dmp)(ttfa)2]n(1), (“dmp” is an abbreviation for 2,9-dimethyl-1,10-phenanthroline and “ttfa” is an abbreviation for thenoyltrifluoroacetonate) was synthesised and characterised by elemental analysis and IR, 1H NMR and 13C NMR spectroscopy and studied by thermal as well as X-ray crystallography. The single-crystal structure of this complex shows that the coordination number of the Cd2+ ion is six with two N-donor atoms from the dmp ligand and four O-donors from ttfa. Self-assembly of this complex was mediated by CH···F–C and π–π stacking interactions. The supramolecular features of these complexes are controlled by weak directional intermolecular interactions. The structural energy of the title complex was determined by density functional theory calculations. The calculated HOMO–LUMO gap is 0.131 a.u. (3.474 eV). The CdO nano-particles were obtained by thermolysis of 1 at 180 °C with oleic acid as the surfactant. Scanning electron microscopy showed that the size of the CdO particles is ~35 nm.