Palladium(II) and platinum(II) complexes of a new imineoxime ligand聽- Structural, spectroscopic and DFT/time-dependent (TD)聽DFT聽studies

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• 作者：Yunus Kaya ; Ceyda Icsel ; Veysel T. Yilmaz ; Orhan Buyukgungor
• 关键词：Imineoxime ; Coordination compound ; Crystal structure ; DFT calculation
• 刊名：Journal of Organometallic Chemistry
• 出版年：15 February, 2014
• 年：2014
• 卷：752
• 期：Complete
• 页码：83-90
• 全文大小：813 K

文摘

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.