Zeinalinezhad Alireza, Sahnoun Riadh
Department of Chemistry, Anar Branch, Islamic Azad University, Anar 19585-466, Iran.
Department of Chemistry, Faculty of Computing and Applied Sciences, Baze University Abuja, Plot 686 Cadastral Zone C00, Kuchigoro, Abuja, Nigeria.
ACS Omega. 2020 May 22;5(22):12853-12864. doi: 10.1021/acsomega.0c00601. eCollection 2020 Jun 9.
Various DFT functionals, including those containing long-range interactions and dispersion, together with HF and MP2 theoretical methods, were used to identify the number of H molecules that can be encapsulated inside a C cage. It is demonstrated that the 2H@C complex is thermodynamically unstable based on its positive complexation energy. Some discrepancies, however, were found with respect to the stability of the H@C complex. Indeed, SVWN5, PBEPBE, MP2, B2PLYP, and B2PLYPD calculations confirmed that the H@C complex is thermodynamically stable, while HF, BP86, B3LYP, BHandHLYP, LC-wPBE, CAM-B3LYP, and wB97XD showed that this complex is thermodynamically unstable. Nevertheless, examination of strain and dispersion energies further supported the fact that one H molecule can indeed be encapsulated inside the C cage. Other factors, such as the host-guest interactions and bond dissociation energy, were analyzed and discussed.
使用了各种密度泛函理论（DFT）泛函，包括那些包含长程相互作用和色散作用的泛函，以及HF和MP2理论方法，来确定能够被封装在碳笼内的氢分子数量。结果表明，基于其正的络合能，2H@C络合物在热力学上是不稳定的。然而，关于H@C络合物的稳定性存在一些差异。实际上，SVWN5、PBEPBE、MP2、B2PLYP和B2PLYPD计算证实H@C络合物在热力学上是稳定的，而HF、BP86、B3LYP、BHandHLYP、LC-wPBE、CAM-B3LYP和wB97XD则表明该络合物在热力学上是不稳定的。尽管如此，对应力和色散能的研究进一步支持了一个氢分子确实可以被封装在碳笼内这一事实。还对其他因素，如主客体相互作用和键解离能进行了分析和讨论。
