Elaboration, crystal structure, vibrational, optical properties, thermal analysis and theoretical study of a new inorganic-organic hybrid salt [C4H12N2]4·Pb2Cl11·Cl·4H2O

• Published in: Journal of molecular structure 2020-07, Vol.1211, p.128056, Article 128056
• Main Authors: Feddaoui, Imen, Abdelbaky, Mohammed S.M., García-Granda, Santiago, Ben Nasr, Cherif, Mrad, Mohamed Habib
• Format: Article
• Language: English
• Subjects: Crystal structure; DFT calculations; Hirshfeld surface analysis; IR spectroscopy; Thermal analysis; UV–Visible
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2020.128056

A new organic–inorganic hybrid salt[C4H12N2]4·Pb2Cl11·Cl·4H2O, containing [Pb2Cl11]7−anions, has been synthesized and characterized by several techniques. X-ray diffraction study shows that the compound crystallizes in the orthorhombic system and Pnnm space group with a = 8.210 (5), b = 25.782 (5), c = 9.467 (5) Å and V = 2003.9 (17) Å3.The structure of the title compound can be described by organic-inorganic layers extending parallel to the (a, b) plane at z = 0 and z = ½. These layers are built up by means of hydrogen bonds forming a three-dimensional network. Intermolecular interactions were investigated by Hirshfeld surfaces. Scanning electronic microscopy (SEM) and energy-dispersive X-ray (EDX) were carried out. Vibrational assignments of the title compound are discussed by FT-IR and FT-Raman spectroscopic studies and DFT calculations allowed the attribution of the spectral bands. The optical study was also investigated by UV–Vis absorption and photoluminescence spectroscopy. The thermal behavior was studied by TGA/DTA analysis. Organic-inorganic layers extending parallel to the (a, b) plane at z = 0 and z = ½ in the structure of [C4H12N2]4·Pb2Cl11·Cl·4H2O. [Display omitted] •Organic-inorganic layers extending parallel to the (a, b) plane in [C4H12N2]4·Pb2Cl11·Cl·4H2O.•The 3D Hirshfield surfaces and the 2D fingerprint plots were investigated.•The vibrational frequencies were also predicted from the calculated intensities by DFT.•The optical properties were studied by UV–visible absorption.•This compound was characterized by thermal analysis.