Instituto Federal de Educação, Ciência e Tecnologia de Goiás (IFG), Câmpus Jataí, Jataí 75804-714, GO, Brazil.
Grupo de Química Teórica e Estrutural de Anápolis (GQTEA), Campus Central Anápolis de Ciências Exatas e Tecnológicas Henrique Santillo, Universidade Estadual de Goiás, CP 459, Anápolis 75132-903, GO, Brazil.
Molecules. 2023 Jun 27;28(13):5023. doi: 10.3390/molecules28135023.
The iconic caged shape of fullerenes gives rise to a series of unique chemical and physical properties; hence a deeper understanding of the attractive and repulsive forces between two buckyballs can bring detrimental information about the structural stability of such complexes, providing significant data applicable for several studies. The potential energy curves for the interaction of multiple van der Waals buckyball complexes with increasing mass were theoretically obtained within the DFT framework at ωB97xD/6-31G(d) compound model. These potential energy curves were employed to estimate the spectroscopic constants and the lifetime of the fullerene complexes with the Discrete Variable Representation and with the Dunham approaches. It was revealed that both methods are compatible in determining the rovibrational structure of the dimers and that they are genuinely stable, i.e., long-lived complexes. To further inquire into the nature of such interaction, Bader's QTAIM approach was applied. QTAIM descriptors indicate that the interactions of these closed-shell systems are dominated by weak van der Waals forces. This non-covalent interaction character was confirmed by the RDG analysis scheme. Indirectly, QTAIM also allowed us to confirm the stability of the non-covalent bonded fullerene dimers. Our lifetime calculations have shown that the studied dimers are stable for more than 1 ps, which increases accordingly with the number of carbon atoms.
富勒烯的笼状结构赋予了其一系列独特的化学和物理性质；因此，深入了解两个巴基球之间的吸引力和排斥力可以为这些配合物的结构稳定性提供有害信息，为多项研究提供有意义的数据。在 DFT 框架内，采用 ωB97xD/6-31G(d) 复合模型理论上获得了多个范德华巴基球配合物与质量增加相互作用的势能曲线。这些势能曲线被用于通过离散变量表示和 Dunham 方法来估计富勒烯配合物的光谱常数和寿命。结果表明，这两种方法都适用于确定二聚体的振转结构，并且它们是真正稳定的，即长寿命的配合物。为了进一步探究这种相互作用的本质，应用了 Bader 的 QTAIM 方法。QTAIM 描述符表明，这些闭壳系统的相互作用主要由弱范德华力支配。这种非共价相互作用特性通过 RDG 分析方案得到了证实。间接地，QTAIM 也使我们能够确认非共价键合富勒烯二聚体的稳定性。我们的寿命计算表明，所研究的二聚体的稳定性超过 1 ps，并且随着碳原子数的增加而相应增加。
