González-Veloso Iván, Rodríguez-Otero Jesús, Cabaleiro-Lago Enrique M
Departamento de Química Física, Facultade de Química, Universidade de Santiago de Compostela, 15782, Santiago de Compostela, Galicia, Spain.
Departamento de Química Física, Facultad de Ciencias, Universidade de Santiago de Compostela, Campus de Lugo, Av. Alfonso X El Sabio, s/n, 27002 Lugo, Galicia, Spain.
Phys Chem Chem Phys. 2019 Aug 14;21(30):16665-16675. doi: 10.1039/c9cp02625h. Epub 2019 Jul 18.
[10]cycloparaphenylene ([10]CPP) effectively encapsulates ionic endofullerenes MC (M = Li, Na, K) as revealed by dispersion-corrected density functional theory methods. The interaction between [10]CPP and these fullerenes is dominated by dispersion, though it is stronger than with pristine C due to a reinforcement of electrostatic and induction contributions to the stability. The C carbon cage effectively shields the cations and distributes the charge among all carbon atoms, so the nature of the endohedral cation has no noticeable effect upon the final stability of the complexes. However, the presence of the cation induces important changes in the absorption spectra of the complexes, and new absorption bands near the infrared region appear. These bands are associated with charge transfer transitions from [10]CPP to the fullerene, suggesting the suitability of these complexes for use in organic photovoltaic devices.
[10]环对亚苯基（[10]CPP）通过色散校正密度泛函理论方法表明，能有效地包裹离子内嵌富勒烯MC（M = Li、Na、K）。[10]CPP与这些富勒烯之间的相互作用主要由色散主导，不过由于静电和诱导对稳定性的贡献增强，其相互作用比与原始C更强。C碳笼有效地屏蔽了阳离子，并在所有碳原子之间分布电荷，因此内嵌阳离子的性质对配合物的最终稳定性没有明显影响。然而，阳离子的存在会引起配合物吸收光谱的重要变化，并且在红外区域附近会出现新的吸收带。这些吸收带与从[10]CPP到富勒烯的电荷转移跃迁有关，表明这些配合物适用于有机光伏器件。
