Synthesis, crystal structure, vibrational spectroscopy, optical investigation and DFT study of a novel hybrid material: 4,4′-diammoniumdiphenylsulfone iodobusmuthate

Autor: Brahim Ayed, Enrique Guitierrez Puebla, Noureddine Issaoui, Manel Mansour, Takoua Ben Issa, Ali Harchani
Rok vydání: 2019
Předmět:
Zdroj: Journal of Molecular Structure. 1197:478-486
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2019.05.043
Popis: Single crystals of a new organic-inorganic hybrid compound (C12H13N2O2S)BiI4 (I) (Abbreviation (HDDP)BiI4) was synthesized and characterized by DTA-TG measurement, FT-IR spectroscopy and optical absorption. Its structure has been solved by single crystal X-ray diffraction at 150 K. The compound crystallizes in the monoclinic system and P21/c space group with a = 7.8282(3) A, b = 12.2162(5) A, c = 21.7696(9)A, β = 95.005(2)° and V = 2073.91(14) A3. The structure consists of edge-sharing BiI63− octahedra chains extended along the a-axis. These chains are linked via the 4-4'diaminodiphenyl sulfone cations by hydrogen bonds. The different components are connected by a network of N/C–H⋯I hydrogen bonds and halogen-halogen interactions. Theoretical calculations were performed using density functional theory with the B3LYP/LanL2DZ level for studying the molecular structure and vibrational spectra of the title compound. Good consistency is found between the calculated results and the experimental structure, IR spectra. The optical properties in the UV–visible region have been explored by the UV–visible absorption. This material shows two absorptions bands centred at 256 nm and 287 nm respectively. The simulated spectra satisfactorily coincide with the experimental spectrum.
Databáze: OpenAIRE
Externí odkaz: