Rhenium(I) carbonyl complexes with redox non-innocent 1-alkyl-2-{(o-thioalkyl)phenylazo}imidazole ligands: An experimental and theoretical studies

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• 作者：Mahendra Sekhar Jana ; Ajoy Kumar Pramanik ; Subhankar Kundu ; Tapan Kumar Mondal ; ^{tkmondal_ju09@yahoo.com}
• 关键词：Rhenium(I) carbonyl complexes ; X-ray structure ; Electrochemistry and DFT calculation
• 刊名：Polyhedron
• 出版年：2012
• 期刊代码：87_02775387
• 类别：ch
• 出版时间：19 June, 2012
• 卷：40
• 期：1
• 页码：46-52
• 文件大小：796 K

摘要

The new rhenium(I) carbonyl complexes containing {Re(CO)₃}⁺ fragment with redox non-innocent ligands L¹/L² (L¹, 1-methyl-2-{(o-thiomethyl)phenylazo}imidazole and L², 1-ethyl-2-{(o-thioethyl)phenylazo}imidazole) having general formula fac-[ReX(CO)₃(L¹/L²)] (1/2) (X = Cl (1) and Br (2)) have been synthesized and characterized by both experimental and theoretical studies. The structural confirmation has been carried out for 1a. The complexes show one irreversible Re^I/Re^II oxidation and one reversible along with an irreversible ligand reduction in the cyclic voltammetric studies. The electronic structure and the nature of Re-CO bonding has been explained by means of DFT and NBO calculations. The spin allowed singlet-singlet electronic transitions of 1a and 2a have been calculated with TDDFT method, and the experimental spectra of the complexes have been discussed on this basis.