Bio-inspired one-dimensional cadmium halide stabilized by cytosinium: Structural, spectroscopic and theoretical investigations

Abstract

Inspired by biomolecular recognition strategies, hybrid organic–inorganic cadmium halides are emerging as versatile materials for optoelectronic and dielectric applications, owing to their structural diversity and tunable physical properties. In this study, we report the synthesis and comprehensive characterization of a new cadmium chloride hybrid compound incorporating cytosinium cations; Bis(cytosinium) chloride trichlorocadmate hydrate (1). Single-crystal X-ray diffraction reveals a monoclinic structure composed of infinite [CdCl₃]⁻ chains interconnected by hydrogen bonding and electrostatic interactions. Spectroscopic analyses (UV–Vis and FTIR) confirm the optical transparency and vibrational features associated with the inorganic framework and organic cations, while SEM images show a well-defined needle-like morphology. Density functional theory calculations, Hirshfeld surface analysis and full interaction maps (FIM) provide further insight into the electronic structure and intermolecular interactions that stabilize the crystal lattice. This work highlights, for the first time, the integration of a nitrogenous nucleobase (cytosine) into a cadmium chloride hybrid system, offering a biomimetic pathway toward multifunctional crystalline materials. These results pave the way for the design of bioinspired halide frameworks with potential optoelectronic and dielectric functionalities.