Spectrometric measurements and DFT studies on new complex of copper (II) with 2-((E)-9-ethyl-3-(2-(6-(4-methylpyridin-2-yl)pyridin-3-yl)vinyl)-9H-carbazole

The molecular structure of a new complex of copper (II) with (E)-9-ethyl-3-(2-(6-(4-methylpyridin-2-yl)pyridin-3-yl)vinyl)-9H-carbazole ([Cu2(emppc)2Cl2]Cl2) was optimized with B3LYP/LanL2DZ, PBE1PBE/LanL2DZ and M062X/LanL2DZ theoretical level. The ligand, (E)-9-ethyl-3-(2-(6-(4-methylpyridin-2-yl)pyridin-3-yl)vinyl)-9H-carbazole (emppc), binds to Cu(II) ions with a bi-dentate mode, two Cl− serve as bridging ligand, each Cu(II) ion has a highly...