Non-covalent interactions in coinage metal complexes of 1,2,4-triazole-based N-heterocyclic carbenesElectronic supplementary information (ESI) available: Crystallographic tables and details (CIF) for compounds 2-5 and 7-9. CCDC 1011243-1011249. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4dt01994f

• Main Authors: Turek, Jan, Panov, Illia, Švec, Petr, R i ková, Zde ka, R i ka, Aleš
• Format: Article
• Language: English
• ISSN: 1477-9226; 1477-9234
• DOI: 10.1039/c4dt01994f

Seven coinage metal( i ) complexes bearing two different triazole-based N -heterocyclic carbene (NHC) ligands, [1- tert -butyl-4-{2-[( N , N -dimethylamino)methyl]phenyl}-3-phenyl-1 H -1,2,4-triazol-4-ium-5-ide and 1- tert -butyl-4-(4-methylphenyl)-3-phenyl-1 H -1,2,4-triazol-4-ium-5-ide], were synthesized and fully characterized in solution by NMR spectroscopy as well as in the solid state by X-ray diffraction techniques. Furthermore, the XRD analysis showed that the bidentate coordination of the amino group substituted NHC ligand, previously observed for rhodium and palladium complexes, does not take place in the solid state structure of Au( i ) complexes with various halide ligands. Nevertheless, the formation of sets of two head-to-tail oriented monomers aggregated via a weak metallophilic contact was revealed for both NHC ligands as well as for all three coinage metals with different halides. These experimental data correlate quite well with the previously published theoretical study on related complexes. Non-covalent interactions were revealed in the complete series of coinage metal complexes of the type (NHC)MX (M = Cu, Ag, Au; X = Cl, Br, I) bearing 1,2,4-triazole based NHCs.