This study focuses on the recognition and isolation of fullerenes, which are crucial for further exploration of their physical and chemical properties. Our goal is to investigate the potential recognition of the D5h–C70 fullerene using crown-shaped metal compositions through density functional theory calculations. We assess the effectiveness of fullerene C70 recognition by studying the binding energy. Additionally, various analyses were conducted, including natural bond order charge analysis and reduced density gradient analysis, to understand the interaction mechanism between the host and guest molecules. These investigations provide valuable insights into the nature of the interaction and the stability of the host–guest system. To facilitate the release of the fullerene guest molecule, the vis–NIR spectra were simulated for the host–guest structures. This analysis offers guidance on the specific wavelengths that can be utilized to release the fullerene guest from the host–guest structures. Overall, this work proposes a new strategy for the effective recognition of various fullerene molecules and their subsequent release from host–guest systems. These findings could potentially be applied in assemblies involving fullerenes, advancing their practical applications.

中文翻译：

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深入了解吡咯基金属化合物和 C70 主客体结构的相互作用

这项研究的重点是富勒烯的识别和分离，这对于进一步探索其物理和化学性质至关重要。我们的目标是通过密度泛函理论计算研究使用冠形金属组合物对 D5h–C70 富勒烯的潜在识别。我们通过研究结合能来评估富勒烯 C70 识别的有效性。此外，还进行了各种分析，包括自然键序电荷分析和降低密度梯度分析，以了解主体和客体分子之间的相互作用机制。这些研究为了解相互作用的本质和主客体系统的稳定性提供了有价值的见解。为了促进富勒烯客体分子的释放，模拟了主客体结构的可见光-近红外光谱。该分析为可用于从主客体结构中释放富勒烯客体的特定波长提供了指导。总的来说，这项工作提出了一种有效识别各种富勒烯分子及其随后从主客体系统中释放的新策略。这些发现有可能应用于涉及富勒烯的组件中，从而推进其实际应用。