Journal of Bioequivalence & Bioavailability

Crystal structure, spectroscopy, DFT studies and thermal characterization of cobalt(II) complex with 2-protonated aminopyridinium cation as ligand

7^th World Congress on Bioavailability & Bioequivalence: BA/BE Studies Summit

August 29-31, 2016 Atlanta, USA

Noureddine Mhadhbi, Salem Said, Slim Elleuch and Houcine Naili

Universite de Sfax, Tunisia

Posters & Accepted Abstracts: J Bioequiv Availab

Abstract:

Single crystals of a new organic-inorganic hybrid compound (2-HAMP)2[CoBr4], (2-HAMP=2-protonated aminopyridinium cation) was synthesized and characterized by X-Ray diffraction at room temperature, DTA-TG measurement, FT-IR and FTRaman spectroscopy and optical absorption. Its crystal structure is a packing of alternated organic and inorganic layers parallel to (A and B) plane. The different components are connected by a network of N/C-H�?�Br hydrogen bonds and halogen�?�halogen interactions. These hydrogen bonds give notable vibrational effects. Theoretical calculations were performed using density functional theory (DFT) for studying the molecular structure, vibrational spectra and optical properties of the investigated molecule in the ground state. The optimized geometrical parameters obtained by DFT calculations are in good agreement with single crystal XRD data. The energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) results complements with the experimental findings. The simulated spectra satisfactorily coincide with the experimental UV-Visible spectrum. The results show good consistent with the experiment and confirm the contribution of metal orbital to the HOMO-LUMO boundary. Thermal analysis studies indicate the presence of three phase transitions at 68, 125 and 172 ºC, which are confirmed by X-ray powder diffraction as a function of temperature.

Biography :

Email: noureddine2901@yahoo.fr