Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of five-coordinated chlorocopper(II) complex with bis(3,5-dimethylpyrazol-1-yl)methane

The reaction of copper dichloride dihydrate and bis(3,5-dimethylpyrazol-1-yl)methane affords [Cu{H2C(3,5-Me2pz)2}2Cl]Cl · 3H2O. The compound has been studied by IR, UV–Vis spectroscopy and X-ray crystallography. The electronic structure of the [Cu{H2C(3,5-Me2pz)2}2Cl]+ cation has been calculated with the density functional theory (DFT) method. The spin-allowed doublet–doublet electronic transitions of [Cu{H2C(3,5-Me2pz)2}2Cl]+ have been calculated with the time-dependent DFT method, and the UV–Vis spectrum of the title compound has been discussed on this basis.

Graphical abstractThe reaction of copper dichloride dihydrate and bis(3,5-dimethylpyrazol-1-yl)methane affords [Cu{H2C(3,5-Me2pz)2}2Cl]Cl · 3H2O. The compound has been studied by IR, UV–Vis spectroscopy and X-ray crystallography. The electronic structure of the [Cu{H2C(3,5-Me2pz)2}2Cl]+ cation has been calculated with the density functional theory (DFT) method. The spin-allowed doublet–doublet electronic transitions of [Cu{H2C(3,5-Me2pz)2}2Cl]+ have been calculated with the time-dependent DFT method, and the UV–Vis spectrum of the title compound has been discussed on this basis.Figure optionsDownload full-size imageDownload as PowerPoint slide