Palladium(II) and platinum(II) complexes of a new imineoxime ligand - Structural, spectroscopic and DFT/time-dependent (TD) DFT studies
No Thumbnail Available
Date
2014-02-15
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Abstract
A new imineoxime compound, (1E, 2E)-[(2-hydroxyethyl) imino]-2-phenyl-ethanal oxime (heipeoH) and its palladium(II) and platinum(II) complexes ([M(heipeo)(2)]) have been synthesized and characterized by elemental analysis, IR, NMR, UV-vis, mass spectra and X-ray diffraction. The geometry of heipeoH was optimized by both B3LYP with 6-311++G(d,p) and LANL2DZ basis sets, while the molecular structures of both complexes obtained from X-ray diffraction were compared with the optimized geometries using the B3LYP with the LANL2DZ basis set. In addition, the quantum chemical studies of title compounds have been carried out to correlate geometry and spectroscopic properties such as electronic, vibrational and NMR chemical shifts. The atomic charges of the title compounds were calculated by natural bond orbital (NBO) analysis.
Description
Keywords
Imineoxime, Coordination compound, Crystal structure, DFT calculation, Density-functional theory, Crystal-structure, Matrix-isolation, Vibrational analysis, Spectra, Acid, Chemistry, Exchange, NI(II), Formaldoxime, Chemistry, Chemical bonds, Chemical compounds, Geometry, Mass spectrometry, Optimization, Platinum, Quantum chemistry, Synthesis (chemical), X ray diffraction, Natural bond orbital analysis, NMR chemical shifts, Optimized geometries, Quantum chemical studies, Spectroscopic property, Palladium compounds
Citation
Kaya, Y. vd. (2014). "Palladium(II) and platinum(II) complexes of a new imineoxime ligand - Structural, spectroscopic and DFT/time-dependent (TD) DFT studies". Journal of Organometallic Chemistry, 752, 83-90.