Structural elucidation and interaction profiling of a novel bismuth-based organic–inorganic hybrid: (C8H14N2)3(BiCl6)2

Abstract

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.