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 C₆₀. The proposed system of enzyme model suggests a development concept in the future design of enzyme model organic photovoltaic systems.

中文翻译：

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硫冠醚通过电荷转移与C _60结合：实验和理论研究

紫外-可见光谱法用于研究硫杂冠醚1 – 6与富勒烯的电荷转移络合物。TCE1-6的大小和杂原子（N，O和S）的性质已得到系统地更改，以检查这些因素对HOMO / LUMO能级，光能隙以及TCE与C60之间相互作用的影响。ΔS的负值和正值分别表示游离溶剂分子的结构形成方法和随机性。热力学和稳定性数据表明，配合物具有1：1的比率，密度泛函理论计算已强调了这一点。此外，它们还显示了供体-受体，π-π和n的协同相互作用-π相互作用，这是我们新受体对C ₆₀亲和力的基础。拟议的酶模型系统提出了酶模型有机光伏系统未来设计的发展理念。