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

Conradie, J, Conradie, MM, Tawfiq, KM, Coles, SJ, Tizzard, GJ, Wilson, C and Potgieter, JH ORCID: https://orcid.org/0000-0003-2833-7986 (2018) Jahn-Teller distortion in 2-pyridyl-(1,2,3)-triazole-containing copper(ii) compounds. New Journal of Chemistry, 42 (19). pp. 16335-16345. ISSN 1144-0546

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Abstract

© The Royal Society of Chemistry and the Centre National de la Recherche Scientifique. 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 Lnligands: 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.