Synthesis, crystal, molecular and electronic structures of thiocyanate ruthenium(II) complexes with pyrazole, benzimidazole and triazole ligands

The [Ru(SCN)2(PPh3)2(L)2] complexes, where L = HPz, PhIm, HTz, have been prepared and studied by IR, NMR, UV–vis spectroscopy and X-ray crystallography. The complexes were prepared in the reactions of [RuCl2(PPh3)3] with pyrazole, benzimidazole and triazole in methanol solutions. The electronic structures of the obtained compounds have been calculated using the TD–DFT method.

Graphical abstractThree new ruthenium(II) complexes with thiocyanate, triphenylphosphine and N-heteroaromatic ligands have been synthesized and the crystal structures of two of these complexes, with pyrazole and benzimidazole ligands, have been determined. The electronic structures of the obtained complexes have been calculated. The collected data from NBO, Mayer bond orders and energy decomposition analyses indicate that the π-acceptor properties of pyrazole and benzimidazole are comparable. The values of the ligand field parameter 10 Dq and Racah’s parameters have been calculated for the studied compounds.Figure optionsDownload full-size imageDownload as PowerPoint slide