Synthesis and Structural Characterization of N, N-dimethyl-1, 3- Propanediaminium Penta Bromobismuthate (III)

Hybrid organic-inorganic materials have garnered significant attention due to their unique properties and potential applications in various fields, such as optoelectronics and photovoltaics. This study was motivated by the need to explore new hybrid materials with promising semiconducting properties, specifically targeting advancements in energy storage and optoelectronics technologies. In this study, we report the synthesis and structural characterization of N, N-dimethyl-1, 3-propanediaminium pentabromobismuthate (III), obtained by slow evaporation of 3-dimethylaminopropylamine with BiBr3. The crystal structure consists of (C5H16N2)2+ cations and (BiBr5)2− anions. The crystallographic data reveal that the compound crystallizes in the P21/n monoclinic space group, with unit cell parameters: a = 8.0436 (6) Å, b = 15.3624 (10) Å, c = 12.680 (1) Å, β = 93.208 (4) °, Z = 4 and V = 1564.4 (2) ų. The crystal structure shows that the (BiBr5)2− anions in the inorganic part are connected through corner-sharing linkage, forming chains running along axis a. The organic moiety spread in the empty space around the 1D inorganic chains. The structure is stabilized by N—H…Br hydrogen interactions, linking the organic and inorganic parts and ensuring the hybrid structure cohesion. The energy gap (HOMO-LUMO gap) of 2.492 eV classifies the compound as a semiconductor, suggesting its applicability in optoelectronic devices and energy storage systems. The vibrational properties were investigated experimentally and theoretically using IR spectroscopy. The vibrational properties were investigated experimentally and theoretically using IR spectroscopy. The HOMO-LUMO gap was calculated using CAChe software. The crystal morphology was carried out using Bravais-Friedel-Donnay-Harker (BFDH). The powder X-ray diffraction pattern was calculated by the program EXPO.