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7122154 
Journal Article 
Broad-band luminescence involving fluconazole antifungal drug in a lead-free bismuth iodide perovskite: Combined experimental and computational insights 
Ferjani, H; Bechaieb, Rim; Abd El-Fattah, W; Fettouhi, M; , 
2020 
1 
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
ISSN: 1386-1425
EISSN: 1873-3557 
PERGAMON-ELSEVIER SCIENCE LTD 
OXFORD 
32380432 
WOS:000539257200012 
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 triazoliumrings (A and B) of the organic cation reflecting their importance in the activity and the antioxidant ability of the molecule. (C) 2020 Elsevier B.V. All rights reserved.