Exploring the physicochemical properties of a new mixed halide 1D hybrid material Zn(C2H8N2)Br1.41Cl0.59 with a non-centrosymmetric structure: Promising material for nonlinear applications

• Published in: Journal of molecular structure Vol. 1307; p. 137952
• Main Authors: Abid Derbel, Marwa, Mhadhbi, Noureddine, Hamdi, Mohamed, Rekik, Walid, Naïli, Houcine
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.07.2024
• Subjects: 1D crystal structure; Mixed halides; NLO material; Phase transition; Semiconductors; Thermal decomposition; Mixed halides; Semiconductors; Thermal decomposition; 1D crystal structure; NLO material; Phase transition
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2024.137952

•The crystal structure of Zn(C2H8N2)Br1.41Cl0.59 was solved in the Ima2 space group.•X-ray diffraction, optical and thermal studies were reported.•The optical band gap energy is estimated to 4.5 eV.•The title compound can be promising for nonlinear applications. Colorless crystals of a new mixed halide hybrid material, Zn(C2H8N2)Br1.41Cl0.59, were synthesized by the slow evaporation method at room temperature. The crystal structure, thermal behavior, and optical analysis were analyzed to characterize this complex. The crystal structure study revealed that this compound adopts the orthorhombic system and crystallizes in the non-centrosymmetric space group Ima2. Its one-dimensional structure is built from infinite wavy chains of [Zn(C2H8N2)Br1.41Cl0.59]n propagating along the crystallographic a-axis, which are interconnected through NH···Br/Cl hydrogen bonds. Thermogravimetric analysis indicated that this complex remains stable up 251 °C, decomposing in a single step to yield zinc oxide (ZnO) as final product. Differential scanning calorimetry (DSC) revealed an endothermic peak at 195 °C, indicating that the title compound undergoes a phase transition at this temperature. Additionally, the material's suitability for optical application was assessed through UV–Visible absorption and non-linear optical (NLO) techniques. The determined band gap energy of 4.5 eV suggests that this new complex can be classified as a semiconductor material closely resembling an insulator. Furthermore, the second harmonic generation (SHG) efficiency of the grown crystal was analyzed using the Kurtz-Perry powder technique. The IR and Raman spectra confirm the results obtained from X-ray single-crystal structural analyses. [Display omitted]