Low pH-induced lone-pair activity in the hybrid (C6H10N2)[SnCl3]Cl: Chemical study and physical characterizations

• Published in: Journal of molecular structure 2022-01, Vol.1248, p.131403, Article 131403
• Main Authors: Sayer, Imen, Dege, Necmi, Ghalla, Houcine, Naïli, Houcine
• Format: Article
• Language: English
• Subjects: DFT calculations; Optical absorption; Photoluminescence; Thermal studies; Tin
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2021.131403

•A new organic-inorganic compound (C6H10N2)[SnCl3]Cl was synthesized at room temperature.•Optical parameters were investigated.•The optical bandgap of the title compound is 3.27 eV.•The density functional theory (DFT) studies are compared with the experimental data. By changing the synthesis method and through the pourbaix diagram, a novel 0D organic−inorganic hybrid like perovskite system was crystallized by slow evaporation in an aqueous solution of 2-(aminomethyl) pyridine (2-amp) and tin chloride. Compound with the formula (C6H10N2)[SnCl3]Cl was characterized by single-crystal X-ray diffraction, Infrared spectroscopy (IR), and UV-Visible (UV-Vis) as well as photoluminescence (PL) technique and thermal analysis. The crystals of (C6H10N2)[SnCl3]Cl belong to the orthorhombic system with the Pbca space group. The crystalline stability is ensured by a three-dimensional network of N-H…Cl hydrogen bonds. 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. A satisfactory agreement has been found between the calculated and the experimental vibrational frequencies. UV-Vis reveals that (C6H10N2)[SnCl3]Cl undergoes two absorption bands with an energy gap estimated to 3.27 eV. The material exhibits an important broad-band white light emission with a correlated color temperature of 4989 K with chromaticity coordinates (CIE) of (0.34, 0.33) and CRI of 92. According to others s2 Tin-complexes, this emission is mainly resulting from the self-trapped exciton transitions within the inorganic framework. Our contribution of luminescent 0D organic-inorganic hybrid materials as lead-free lighting systems opens up a new paradigm in functional materials design. [Display omitted]