The aim of this paper is the study of the structure and stability of the complexes of azobenzene derivatives containing corannulenes fragments with fullerene by using the QTAIM analysis of the electron density obtained from DFT calculations. The IQA formalism was also employed to analyse the main effects contributing to the dimers stabilization. It can be concluded from the obtained results that although the cavity inside the host is slightly smaller for the F-substituted molecule, the electrostatic contribution to the interaction energy is less repulsive for this molecule. The interaction energy in the dimers increases upon F substitution and it also increases for the anionic form. This stabilization is related to the electrostatic components of the energy because of the presence of higher atomic charges in the dimers with fluorine atoms. On the contrary, it has not been found a relation between the magnitude of the non-classical interactions and the different stabilities of the dimers. The signals in the UV spectra of the azobenzene derivatives do not appear in the dimers, so allowing to if the fullerene molecule is inside the azobenzene molecule.

中文翻译：

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光门控冠烯镊子与富勒烯配合物的理论研究

本文的目的是通过使用从 DFT 计算获得的电子密度的 QTAIM 分析来研究含有角环烯片段的偶氮苯衍生物与富勒烯的复合物的结构和稳定性。还采用 IQA 形式来分析有助于二聚体稳定的主要影响。从得到的结果可以得出结论，尽管主体内部的空腔对于 F 取代分子来说略小，但对于该分子，静电对相互作用能的贡献较小。二聚体中的相互作用能在 F 取代时增加，并且对于阴离子形式也增加。这种稳定性与能量的静电分量有关，因为在含氟原子的二聚体中存在更高的原子电荷。相反，尚未发现非经典相互作用的大小与二聚体不同稳定性之间的关系。偶氮苯衍生物的紫外光谱中的信号不会出现在二聚体中，因此如果富勒烯分子在偶氮苯分子内部，则允许出现。