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

Conradie, J., Conradie, M. M., Tawfiq, K. M., Coles, S. J., Tizzard, G. J., Wilson, C. and Potgieter, J. H. (2018) Jahn-Teller distortion in 2-pyridyl-(1,2,3)-triazole-containing copper(ii) compounds. New Journal of Chemistry, 42 (19), 16335-16345. (doi:10.1039/C8NJ03080D).

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.

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Contributors

Author: S. J. Coles

Author: G. J. Tizzard

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