Study on molecular and electronic structures, and spectroscopic properties of azide ruthenium complexes with pyridine and β-picoline ligands

Article abstract of DOI:10.1016/j.poly.2011.08.043

The [Ru(N₃)₂(PPh₃)(py)₃] and [Ru(N₃)₂(PPh₃)₂(β-pic) ₂] complexes 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 pyridine, β-picoline and NaN₃ in methanol solutions. The electronic structures of the obtained complexes have been calculated using the DFT/TD-DFT method. The trans effect of triphenylphosphine on the pyridine molecule has been studied using NBO and molecular orbital terms, and impact of the acceptor properties of the halide/pseudohalide co-ligands was indicated.