This study focused on the theoretical viability of Ng_n@C₂₄N₂₄ (Ng = Ne, Ar, Kr, Xe, and Rn; n = 1, 2) complexes using density functional theory at the computational level of ωB97X-D/def2-TZVP. Thermodynamic and kinetic stabilities of these complexes have been evaluated by calculating the interaction energy of Ng atoms encapsulated C₂₄N₂₄ cage ($\Delta E_{int}$), and the corresponding dissociation energy barrier ($\Delta G^{‡})$, respectively. The obtained results predict that although these complexes are thermodynamically unstable compared to their dissociation into free Ng atoms and the bare C₂₄N₂₄ cage, but once formed, they are protected by the activation energy barrier of the corresponding dissociation process. Furthermore, natural population analysis (NPA) and topological analysis of the electron density have been employed to investigate the nature of Ng-Ng and Ng-cage interactions. The results demonstrate that these interactions are highly significant compared to similar cases in the free state; and the amounts of energy of the interaction gradually increases as the Ng atom becomes heavier. Surprisingly in the Kr₂@C₂₄N₂₄ complex the Kr-Kr bond is somewhat covalent in nature relative to non-bonded interaction in Kr₂ free dimer.

本研究的重点是 Ng _n @C ₂₄ N ₂₄（Ng = Ne、Ar、Kr、Xe 和 Rn；n = 1、2）配合物在 ωB97X-D/def2 的计算水平上使用密度泛函理论的理论可行性-TZVP。通过计算封装在 C ₂₄ N ₂₄笼中的 Ng 原子的相互作用能，已经评估了这些配合物的热力学和动力学稳定性（$\Delta {乙}_{\mathrm{一世}n吨}$)，以及相应的解离能垒 ($\Delta G^{‡})$， 分别。获得的结果预测，虽然这些配合物与其解离成自由 Ng 原子和裸露的 C ₂₄ N ₂₄笼相比在热力学上不稳定，但一旦形成，它们就会受到相应解离过程的活化能势垒的保护。此外，自然种群分析 (NPA) 和电子密度的拓扑分析已被用于研究 Ng-Ng 和 Ng-笼相互作用的性质。结果表明，与自由状态下的类似情况相比，这些相互作用非常显着；并且随着 Ng 原子变重，相互作用的能量逐渐增加。令人惊讶的是在 Kr ₂ @C ₂₄ N ₂₄与 Kr ₂游离二聚体中的非键相互作用相比，Kr-Kr 键在性质上有些共价。