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 [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...O-w hydrogen bonds and pi-pi 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.
Synthesis, structural and vibrational investigation for Tetrakis(2,6-diethylanilinium) decabromodibismuthate(III) hexahydrate [C10H16N]4Bi2Br10·6H2O
FERRETTI, Valeria;
2016
Abstract
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 [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...O-w hydrogen bonds and pi-pi 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.I documenti in SFERA sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
