Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of copper(II) complex with 2-(2-pyridyl)benzimidazole

The reaction of copper(II) nitrate trihydrate and 2-(2-pyridyl)benzimidazole (pybzim) leads to [Cu(pybzim)2(NO3)](NO3). The compound has been studied by IR, UV–Vis spectroscopy and X-ray crystallography. The electronic structure of the [Cu(pybzim)2(NO3)]+ cation has been calculated with the density functional theory (DFT) method. The spin-allowed doublet–doublet electronic transitions of [Cu(pybzim)2(NO3)]+ 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 [Cu(pybzim)2(NO3)](NO3) complex has been isolated from the reaction of copper(II) nitrate trihydrate and 2-(2-pyridyl)benzimidazole (pybzim) in methanol. The compound has been studied by IR, UV–Vis spectroscopy and X-ray crystallography. The electronic structure of the [Cu(pybzim)2(NO3)]+ cation has been calculated with the density functional theory (DFT) method. The spin-allowed doublet–doublet electronic transitions of [Cu(pybzim)2(NO3)]+ 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