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

DOI: 10.1039/C8NJ03080D

Authors: Jeanet Conradie (University of the Free State) , Marrigje Marianne Conradie (University of the Free State) , Kinaan M. Tawfiq (Manchester Metropolitan University; University of Baghdad) , Simon Coles (University of Southampton) , Graham J. Tizzard (University of Southampton) , Claire Wilson (University of Glasgow) , Herman Potgieter (Manchester Metropolitan University; University of the Witwatersrand)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: New Journal Of Chemistry

State: Published (Approved)
Published: September 2018
Diamond Proposal Number(s): 6916

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: L2 = 2-(1-(p-tolyl)-1H-1,2,3-triazol-4-yl)pyridine), L6 = 2-(1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)pyridine), L7 = 4-(4-(pyridin-2-yl)-1H-1,2,3-triazol-4-yl)benzonitril), L8 = 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine) and L9 = 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.

Journal Keywords: copper(II); pyridyl-triazole; Jahn-Teller; DFT

Subject Areas: Chemistry


Instruments: I19-Small Molecule Single Crystal Diffraction

Added On: 10/09/2018 11:47

Discipline Tags:

Molecular Complexes Chemistry Inorganic Chemistry

Technical Tags: