Tricarbonyl rhenium complexes of bis(pyrazol-1-yl)methane and bis(3,5-dimethylpyrazol-1-yl)methane – Synthesis, spectroscopic characterization, X-ray structure and DFT calculations

Abstract

Two novel tricarbonyl rhenium complexes based on the bidentate heterocyclic N–N ligands [bis(pyrazol-1-yl)methane(bpzm) and bis(3,5-dimethylpyrazol-1-yl)methane(bdmpzm)] have been synthesized by heating at reflux [Re(CO) 5Cl] with the appropriate N–N ligand in toluene. The compounds have been characterized by IR and UV–Vis spectroscopy and X-ray analysis. Density functional theory (DFT) and time-dependent (TD) DFT calculations have been carried out for the [Re(CO) 3(bdmpzm)Cl] complex.