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

Title
Synthesis, Structural Investigation and DFT Calculations of Cadmium (II) Fluorine-Substituted beta-Diketonate: A Precursor to Producing Pure Phase Nano-Sized Cadmium (II) Oxide
Author(s)
주상우요네스피로즈살라리Babak Mirtamizdoust[Babak Mirtamizdoust]
Keywords
BASE ADDUCTS; COMPLEXES; DENSITY; THIOCYANATE; CHEMISTRY; SOLVENT; ANION; TOOL
Issue Date
201207
Publisher
SPRINGER
Citation
JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS, v.22, no.4, pp.816 - 821
Abstract
A novel aza-aromatic base adduct of a cadmium(II) fluorine-substituted beta-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, H-1 NMR and C-13 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 center dot center dot center dot F-C and pi-pi 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 A degrees C with oleic acid as the surfactant. Scanning electron microscopy showed that the size of the CdO particles is similar to 35 nm.
URI
http://hdl.handle.net/YU.REPOSITORY/27675http://dx.doi.org/10.1007/s10904-011-9642-z
ISSN
1574-1443
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공과대학 > 기계공학부 > Articles
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