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 (P2 1 /c space group). The structure consists of discrete dinuclear [Bi 2 Br 10 ] 4− anions, [C 10 H 16 N] + 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 [Bi 2 Br 10 ] 4− dimers composed of two equivalent irregular octahedra sharing one edge. The water molecules are sandwiched between the [Bi 2 Br 10 ] 4− anions and the neighboring [C 10 H 16 N] + cations. The crystal packing is governed by N(O)–H⋯Br and N–H⋯O W 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. [ABSTRACT FROM AUTHOR]