Re(I) carbonyl complexes of N-[(2-pyridyl)methyliden]-伪 (or 尾)-aminonaphthalene: Synthesis, structure, electrochemistry and DFT analysis

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• 作者：Ajoy Kumar Pramanik ; Mahendra Sekhar Jana ; Subhankar Kundu ; Tapan Kumar Mondal ; ^{tkmondal_ju09@yahoo.com}
• 关键词：Re(I) carbonyl complexes ; X-ray structure ; Electrochemistry ; Absorption and emission properties ; DFT and TDDFT calculations
• 刊名：Journal of Molecular Structure
• 出版年：2012
• 期刊代码：62_00222860
• 类别：ch
• 出版时间：13 June, 2012
• 卷：1017
• 期：Complete
• 页码：19-25
• 文件大小：826 K

摘要

The article deals with a combined experimental and computational study of rhenium tricarbonyl Schiff base complexes having general formula fac-[ReCl(CO)₃(L¹/L²)] (1/2) (L¹ = N-[(2-pyridyl)methyliden]-伪-aminonaphthalene and L² = N-[(2-pyridyl)methyliden]-尾-aminonaphthalene). The complexes fac-[ReCl(CO)₃(L¹/L²)] (1/2) have been synthesized and characterized by elemental analysis, spectroscopic studies, electrochemistry and X-ray crystal analysis for complex 2. Crystal structure of 2 reveals the facial geometry of the carbonyl ligand and Re is in distorted octahedral environment in the complex. The electronic structure, redox properties, absorption and emission properties have been explained based on DFT and TDDFT calculations. The complexes show MLCT bands at 395-405 nm and emitted at 425-435 nm upon excitation at 310 nm, characterized as ILCT transitions. The complexes exhibit two irreversible Re^II/Re^I and Re^III/Re^II oxidative responses when scanned in the potential range 0.0-2.0 V in cyclic voltammetric studies.