Abstract
•Crystal structure of a new Fluconazole-polyiodide salt: [(H2Fluconazole). I−. I3−. 0.5I2] based on fluconazole an antifungal drug.•The 3D hirshfield surfaces and the associated 2D fingerprint plots were investigated for intermolecular interactions.•The crystal morphology was investigated via bravais-friedel-donnay-harker (BFDH) model.•The detailed interpretation of the vibrational modes was carried out and compared with DFT calculations using different functionals.•Optical properties (UV-Visible) 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).
The inclusion of pharmaceutical drugs in 3D polyiodide networks is still active research in inorganic chemistry field. Here a newly Fluconazole-polyiodide salt: (H2Flu2+)](I−)(I3−).0.5I2 was synthetized from Fluconazole drug with hydroiodic acid. Single crystal X-Ray Diffraction method (SCXRD) was used to analyze the crystal structure. Hydrogen and halogen bonds, anion-π, π-stacking, and van der Waals interactions contribute to the crystal packing. The intermolecular interactions were studied using Hirshfeld surface analysis and the (2D) fingerprint plots show mainly H···H and H···I interactions. The enrichment ratio descriptor (E) shows that the favorable contacts responsible for the crystal packing are hydrogen and halogen bonds and anion-π interactions in line with the XRD results. The crystal morphology was investigated using the Bravais-Friedel-Donnay-Harker (BFDH) model showing that the crystal morphology is dominated by different faces, which have very different energies ranging from about 0.7 [0 0 1] to 5.3 [0 1 0] kcal/mol. Several DFT functionals and basis sets were assessed in calculating the UV-vis absorption spectrum and the global chemical reactivity descriptors. The analysis of the frontier molecular orbitals (FMOs) by DFT and TD-DFT show that essentially the iodide anions in this structure contribute to the frontier orbitals and might be used as electron donor in chemical reactions.