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UV–Vis spectroscopy is used to study the charge transfer complexes of thiacrown ethers 1 – 6 with fullerene. The size of TCE1-6 and the nature of the heteroatoms (N, O and S) have been systematically changed to examine the effect of these factors on the HOMO/LUMO energy levels, the optical energy gap and the interactions between TCE’s and C60. The negative and positive values of ΔS designate the structural forming method and the randomness of the free solvent molecules, respectively. Thermodynamics and stability data show that the complexes have a 1:1 ratio that has been emphasized by density functional theory calculations. Additionally, they show a synergetic interplay of donor–acceptor, π–π, and n –π interactions, which are the basis for the affinity of our novel receptors toward C 60 . The proposed system of enzyme model suggests a development concept in the future design of enzyme model organic photovoltaic systems.