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Updated: Apr 16, 2026
A Facile Synthetic Method to Obtain Bismuth Oxyiodide Microspheres Highly Functional for the Photocatalytic Processes of Water Depuration
Published on: March 29, 2019
Structural elucidation and interaction profiling of a novel bismuth-based organic-inorganic hybrid:
Amin Alibi1, Nour Elleuch1, Jerome Lhoste2
1Laboratory of Physico-Chemistry of Solid State, LR11ES51, Sfax Faculty of Sciences, University of Sfax Sfax 3000 Tunisia m_boujelbene2010@yahoo.fr.
None:
This study reports a combined experimental and theoretical investigation of the novel zero-dimensional (0D) bismuth-based hybrid (C8H14N2)3(BiCl6)2, crystallizing in the monoclinic P21/n space group. Single-crystal X-ray diffraction reveals discrete [BiCl6]3- octahedra stabilized within an organized cationic framework through N-H⋯Cl hydrogen bonding, Cl⋯Cl contacts, and π-π stacking. Hirshfeld surface analysis confirms the dominant role of these non-covalent interactions in lattice cohesion, while FT-IR spectroscopy, supported by DFT calculations, validates the vibrational features of the organic cations. Molecular Electrostatic Potential (MEP), Reduced Density Gradient (RDG-NCI), and Electron Localization Function (ELF/LOL) analyses further elucidate electrostatic interactions, dispersion forces, and electron localization. Overall, the results provide comprehensive structural, vibrational, and electronic characterization of (C8H14N2)3(BiCl6)2, offering design insights for stable lead-free bismuth halide hybrids with potential optoelectronic and energy applications.
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