Experimental and theoretical investigations of the molecular structure, the spectroscopic properties and TD-DFT analysis of a new semiconductor hybrid based iron (III)

Publication date: Available online 13 November 2018Source: Journal of Saudi Chemical SocietyAuthor(s): Aycha Jellali, Slim Elleuch, Besma Hamdi, Ridha ZouariAbstractIn this work, a new hybrid material (C5H6N2Cl)2[FeCl4].Cl abbreviated (CAP)2[FeCl4].Cl was prepared using room temperature slow evaporation technique. The X-ray diffraction analysis revealed that the compound is crystallized in the centrosymmetric space group P21/c of the monoclinic system. The crystallographic network consists of an Fe(III) ion located on an inversion center and coordinated by four chlorine, isolated Cl– and two (CAP)+ protonated cations linked by N–H...Cl and C–H...Cl hydrogen bonds to form a three dimensional network. Hirshfeld surface analysis was used to analyze intermolecular interactions present in the crystal structure. The vibrational properties were inspected by means of Infra-Red absorption and Raman diffusion spectroscopy techniques. In addition, theoretical calculations based on the DFT/B3LYP/LanL2DZ method and the time-dependent density functional theory (TD–DFT) were performed in order to gain more information and help in the examination of over all properties of the title compound. Good and interesting experimental findings were presented and good consistency was found with the calculated results.Graphical abstractThe molecular orbital surfaces for the HOMO and LUMO of (C5H6N2Cl)2[FeCl4].Cl
Source: Journal of Saudi Chemical Society - Category: Chemistry Source Type: research