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Jahn–Teller distortion in 2-pyridyl-(1,2,3)-triazole-containing copper(II) compounds

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Abstract

The syntheses, characterization and experimental solid state X-ray structures of five low-spin paramagnetic 2-pyridyl-(1,2,3)-triazole-copper compounds, [Cu(Ln)2Cl2], are presented in this study, for the following five Ln ligands: L1 = 2-(1-(p-tolyl)-1H-(1,2,3-triazol-4-yl)pyridine), L2 = 2-(1-(4-chlorophenyl)-1H-(1,2,3-triazol-4-yl)pyridine), L3 = 4-(4-(pyridin-2-yl)-1H-(1,2,3-triazol-4-yl)benzonitril), L4 = 2-(1-phenyl-1H-(1,2,3-triazol-4-yl)pyridine) and L5 = 2-(1-(4-(trifluoromethyl)phenyl)-1H-(1,2,3-triazol-4-yl)pyridine). These five [Cu(Ln)2Cl2] complexes each contain two bidentate 2-pyridyl-(1,2,3)-triazole (Ln) and two chloride ions as ligands, with the Cu–N(pyridine) bonds, Cu–N(triazole) and Cu–Cl bonds trans to each other. All five [Cu(Ln)2Cl2] compounds display elongation Jahn–Teller distortion, either along opposite Cu–N(triazole) bonds, or along opposite Cu–Cl bonds, as indicated by their obtained solid state crystal structures. Quantum chemistry calculations, using density functional theory, indicated however that elongation Jahn–Teller distortion is in fact possible along any two opposite bonds in these octahedral compounds with the elongation distortion along the opposite Cu–N(triazole) bonds being the most stable structure.

Graphical abstract: Jahn–Teller distortion in 2-pyridyl-(1,2,3)-triazole-containing copper(ii) compounds

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Publication details

The article was received on 21 Jun 2018, accepted on 03 Sep 2018 and first published on 03 Sep 2018


Article type: Paper
DOI: 10.1039/C8NJ03080D
Citation: New J. Chem., 2018, Advance Article
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    Jahn–Teller distortion in 2-pyridyl-(1,2,3)-triazole-containing copper(II) compounds

    J. Conradie, M. M. Conradie, K. M. Tawfiq, S. J. Coles, G. J. Tizzard, C. Wilson and J. H. Potgieter, New J. Chem., 2018, Advance Article , DOI: 10.1039/C8NJ03080D

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