Synthesis, structural and vibrational investigation for Tetrakis(2,6-diethylanilinium) decabromodibismuthate(III) hexahydrate [C10H16N]4Bi2Br10·6H2O

The new organic-inorganic compound, Tetrakis(2,6-diethylanilinium) decabromodibismuthate(III) hexahydrate, has been synthesized and characterized by single-crystal X-ray diffraction at room temperature. It crystallizes in the monoclinic system (P21/c space group). The structure consists of discrete dinuclear [Bi2Br10]4− anions, [C10H16N]+ cations and water molecules. The organic part consists of two organic cations which orient their two amine groups to the neighboring anions. The inorganic entity is made up by [Bi2Br10]4− dimers composed of two equivalent irregular octahedra sharing one edge. The water molecules are sandwiched between the [Bi2Br10]4−anions and the neighboring [C10H16N]+ cations. The crystal packing is governed by N(O)-H⋯Br and N-H⋯OW hydrogen bonds and π−π interactions to built a three dimensional network. The nature of the inorganic polyhedra distortion, which can be attributed to the stereo-activity of the Bi(III) lone electron pair, has been studied. The infrared and NMR spectra were calculated by Density Functional Theory (DFT) using the B3LYP method with the 6-311++G** basis set. A good consistency was found between the calculated and experimental data. The vibrational absorption bands were identified by infrared spectroscopy.