Yayın: Palladium(II) and platinum(II) complexes of a new imineoxime ligand - Structural, spectroscopic and DFT/time-dependent (TD) DFT studies
Tarih
Kurum Yazarları
Kaya, Yunus
İçsel, Ceyda
Yılmaz, Veysel Turan
Yazarlar
Büyükgüngör, Orhan
Danışman
Dil
Türü
Yayıncı:
Elsevier
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Özet
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.
Açıklama
Kaynak:
Anahtar Kelimeler:
Konusu
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
Alıntı
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.