Ruthenium(II) p-cymene complexes bearing 2-(1,2,4-triazol-3-yl)pyridines: Linkage isomerism and related NMR/DFT studies

摘要

A series of ruthenium(11) p-cymene complexes bearing 2-(1,2,4-triazol-3-yl)pyridines was obtained. A simple and efficient H-1 NMR spectroscopic criterion for determining coordination mode of the 2-(1,2,4-triazol-3-yl)pyridines as ligands in the complexes is described. The validity of the criterion is corroborated by DFT calculations using B3LYP functional and mixed LANL2DZ/6-31**G basis set. Also, the influence of the size of the substituent in 5-position of the triazole ring on linkage isomers' ratio is discussed.