A novel Cd(II) compound of flucytosine: synthesis, structure, and optical properties

Background: The study and development of fluorouracil metal complexes are important in the development of new synthetic methods and materials with applications in pharmaceuticals, agrochemicals, and materials science. Mothodology: A new Cd(II) compound, (H-5FC) [(H-5FC) Cd Cl] (1), (where H-5FC is HFlucytosine), was successfully synthesized and crystallized by slow evaporation at room temperature. The compound was characterized by single-crystal X-ray diffraction technique and UV–Visible spectroscopy. Results: The structure shows that the compound constitutes of an independent protonated (H-5FC)⁺ cation and two protonated flucytosine molecules that coordinate to the Cd(II) ion via an oxygen atom to form a trinuclear [(H-5FC)₂Cd₃Cl₁₀]²⁻ anionic moieties. The independent protonated (H-5FC)⁺ bridges the [(H-5FC)₂Cd₃Cl₁₀]²⁻ anions via N/C–H···Cl/O hydrogen bonds. Supramolecular structure analysis of (1) with the aid of Hirshfeld calculations showed the importance of the H···Cl, O···H, C···Cl, and F···Cl interactions. Their percentages were calculated to be 42.2, 10.3, 6.6, and 8.7%, respectively. The band gap energy of the compound, deduced from the Tauc plot of the absorption spectrum, indicated a wide energy gap of 3.65 eV.