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), pp. 16335-16345. (doi: 10.1039/C8NJ03080D)

170433.pdf - Accepted Version



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.

Item Type:Articles
Glasgow Author(s) Enlighten ID:Wilson, Dr Claire
Authors: Conradie, J., Conradie, M.M., Tawfiq, K.M., Coles, S.J., Tizzard, G.J., Wilson, C., and Potgieter, J.H.
College/School:College of Science and Engineering > School of Chemistry
Journal Name:New Journal of Chemistry
Publisher:Royal Society of Chemistry
ISSN (Online):1369-9261
Published Online:03 September 2018
Copyright Holders:Copyright © 2018 The Royal Society of Chemistry and the Centre National de la Recherche Scientifique
First Published:First published in New Journal of Chemistry 42(19): 16335-16345
Publisher Policy:Reproduced in accordance with the publisher copyright policy

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