Structural Relationships and Theoretical Study of Electron Transfer Properties of 1,3,2-Dithiazolyl Radicals with Fullerenes in Nanostructure [1,3,2-DTA(s)]@Cn Supramolecular Complexes

Various empty carbon fullerenes with different carbon atoms have been obtained and investigated. The dithiazolyl radicals have shown important electron-transfer properties. Topological indices are digital values that are assigned based on chemical composition. These values are purported to correlate chemical structures with various chemical and physical properties. They have been successfully used to construct effective and useful mathematical methods to establish clear relationships between structural data and the physical properties of these materials. In this study, the number of carbon atoms in the fullerenes was used as an index to establish a relationship between the structures of 2,3-naphthalene-1,3,2-dithiazolyl (NDTA), 2,3-quinoxaline-1,3,2-dithiazolyl (QDTA), and 1,2,5-thiazolo3,4-b]-1,3,2-dithiazolo3,4-b]pyridazin-2-yl (TDP-DTA), radicals, 1–3 as molecular conductor radicals and fullerenes C_n (n = 60, 70, 76, 82, and 86), which create 1,3,2-DTA(s)]@C_n, A-1 to A-5 (NDTA]@C_n), B-1 to B-5 (QDTA]@C_n), and C-1 to C-5 (TDP-DTA]@C_n). The relationship between the number of carbon atoms and the free energies of electron transfer (ΔG_et(1) to ΔG_et(4) ) are assessed using the Rehm–Weller equation for A-1 to A-5, B1 to B-5, and C-1 to C-5 supramolecular 1,3,2-DTA(s)]@C_n complexes. Calculations are presented for the four reduction potentials ( ^Red.E₁ to ^Red.E₄ ) of fullerenes C_n . The results were used to calculate the four free energies of electron transfer (ΔG_et(1) to ΔG_et(4) ) of supramolecular complexes A-1 to A-18, B-1 to B-18, and C-1 to C-18 (5–60) for fullerenes C₆₀ to C₃₀₀.