The interaction between -methylfulleropyrrolidine () and 5,10,15,20-tetraphenylporphyrin, i.e., , is studied in solution. Absorption spectrophotometric study reveals formation of charge transfer (CT) absorption band for the complex from which CT transition energy (hν) is estimated to be 1.673 eV. Quenching of fluorescence of in presence of is utilized for determination of the binding constant of the complex as 13780 dm⋅mol. DFT calculations generate both geometry optimized and electronic structures of the complex and the estimated HOMO-LUMO energy gap, i.e., 1.683 eV, correlates excellently well with the experimentally obtained value of hν. Proton NMR studies provide substantial support in favour of strong binding between and and provide a clear picture regarding orientation of bound guest (here ) with host (here ). The system reported in present work would certainly provide very good perspective for the construction of fulleropyrrolidine based photochromic devices in near future.

中文翻译：

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通过光谱研究和量子化学计算探索四苯基卟啉-N-甲基富勒吡咯烷超分子复合物的化学物理

在溶液中研究了-甲基富勒吡咯烷 () 和 5,10,15,20-四苯基卟啉 (即 ) 之间的相互作用。吸收分光光度研究揭示了配合物电荷转移 (CT) 吸收带的形成，其中 CT 跃迁能 (hν) 估计为 1.673 eV。利用 存在时的荧光猝灭来确定复合物的结合常数为 13780 dm·mol。 DFT 计算生成了复合物的几何优化结构和电子结构，并且估计的 HOMO-LUMO 能隙（即 1.683 eV）与实验获得的 hν 值非常相关。质子核磁共振研究为 和 之间的强结合提供了实质性支持，并提供了关于结合的客体（此处）与主体（此处）的方向的清晰图像。目前工作中报道的系统无疑将为不久的将来基于富勒吡咯烷的光致变色器件的构建提供非常好的前景。