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

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

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.

1144-0546
16335-16345
Conradie, J.
814b9b0c-ae44-4f35-b80b-4d27bd575030
Conradie, M. M.
b092ff5b-65d6-4bc6-93f7-2819a613ffaa
Tawfiq, K. M.
1b5acc5d-c8a9-4113-9637-a8b91717912f
Coles, S. J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Tizzard, G. J.
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Wilson, C.
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Potgieter, J. H.
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Conradie, J.
814b9b0c-ae44-4f35-b80b-4d27bd575030
Conradie, M. M.
b092ff5b-65d6-4bc6-93f7-2819a613ffaa
Tawfiq, K. M.
1b5acc5d-c8a9-4113-9637-a8b91717912f
Coles, S. J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Tizzard, G. J.
8474c0fa-40df-43a6-a662-7f3c4722dbf2
Wilson, C.
7a53140a-0079-4aac-8b5a-a375b3659dd2
Potgieter, J. H.
8b488dff-ad4a-4e84-a6af-ef92949a5464

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).

Record type: Article

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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More information

Accepted/In Press date: 3 September 2018
e-pub ahead of print date: 3 September 2018
Published date: 7 October 2018

Identifiers

Local EPrints ID: 426578
URI: http://eprints.soton.ac.uk/id/eprint/426578
ISSN: 1144-0546
PURE UUID: 983ce418-0e6c-4bab-bc40-324e27ff6806
ORCID for S. J. Coles: ORCID iD orcid.org/0000-0001-8414-9272
ORCID for G. J. Tizzard: ORCID iD orcid.org/0000-0002-1577-5779

Catalogue record

Date deposited: 30 Nov 2018 17:30
Last modified: 10 Nov 2021 03:03

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Contributors

Author: J. Conradie
Author: M. M. Conradie
Author: K. M. Tawfiq
Author: S. J. Coles ORCID iD
Author: G. J. Tizzard ORCID iD
Author: C. Wilson
Author: J. H. Potgieter

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