Ruthenium(II)–CO complexes of N-[(2-pyridyl)methyliden]-α(or β)-aminonaphthalene: Synthesis, spectral studies, crystal structure, redox properties and DFT calculation

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• 作者：Papia Datta ; Shyamal Kumar Sarkar ; Tapan Kumar Mondal ; Ashis Kumar Patra ; Chittaranjan Sinha
• 关键词：Schiff bases ; Ruthenium– ; carbonyl ; X-ray structure ; DFT and TD-DFT computation ; Luminescence
• 刊名：Journal of Organometallic Chemistry
• 出版年：2009
• 出版时间：15 December 2009
• 年：2009
• 卷：694
• 期：26
• 页码：4124-4133
• 全文大小：862 K

文摘

The characterization and properties of trans-(X)-[RuX₂(CO)₂(α/β-NaiPy)] (1, 2) (α-NaiPy (a), β-NaiPy (b); X = Cl (1), I (2)) are described in this work. The structures are confirmed by single crystal X-ray diffraction studies. Reaction of these compounds with Me₃NO in MeCN has isolated monocarbonyl trans-(X)-[RuX₂(CO)(MeCN)(α/β-NaiPy)] (3, 4). The complexes show intense emission properties. Quantum yields of 1 and 2 ( = 0.02–0.08) are higher than 3 and 4 ( = 0.006–0.015). Voltammogram shows higher Ru(III)/Ru(II) (1.3–1.5 V) potential of 1 and 2 than that of 3 and 4 (0.8–0.9 V) that may be due to coordination of two π-acidic CO groups in former. The electronic spectra and redox properties of the complexes are compared with the results obtained by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) using polarizable continuum model (CPCM).