Abstract
The synthesis and characterization of a lead-free perovskite-type material, (C13H14N6F2O)2 Bi2I10 is reported. It exhibits a zero-dimensional (0D) Bi2I104− octahedral unit, surrounded by a flexible tripodal antifungal ligand (H2Fluconazole)2+. The several intermolecular interactions of the independent cation and the bismuth iodide octahedra were tested via the Hirshfeld surface analysis. The detailed interpretation of the vibrational modes was carried out. The band gap (Eg) of 2.10 eV agrees with the theoretical values. Upon photoexcitation, the crystals exhibit a broadband green emission peaked at 534 nm, which originates from electronic transitions within the inorganic cluster [Bi2I10]4−. The theoretical calculations were carried out using DFT and TD-DFT methods to appraise the molecular geometry, vibrational spectra, electronic absorption spectra, frontier molecular orbitals (FOMs) and global reactivity descriptors. Calculations reveal that the energy gap (Eg) and other chemical reactivity descriptors are primarily linked to the inorganic anion and the triazolium rings (A and B) of the organic cation reflecting their importance in the activity and the antioxidant ability of the molecule.
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•Crystal structure of a new (0D) lead-free perovskite compound based on antifungal drug Fluconazole (C13H14N6F2O)2 Bi2I10•The 3D Hirshfield surfaces and the associated 2D fingerprint plots were investigated for intermolecular interactions.•The detailed interpretation of the vibrational modes was carried out and compared with DFT calculations at various levels using several pseudopotentials.•Optical properties (UV-Visible and photoluminescence) and HOMO-LUMO transitions were studied and compared with calculated values•DFT and TD-DFT calculations were used to examine the electronic absorption spectrum and some parameters related to the global chemical reactivity such as the frontier molecular orbitals (FOMs).