Affiliated First Hospital, Jinzhou Medical University, Jinzhou, 121001, People's Republic of China.
College of Comprehensive Studies, Jinzhou Medical University, Jinzhou, 121001, People's Republic of China.
J Mol Model. 2022 Jun 3;28(7):179. doi: 10.1007/s00894-022-05172-1.
CH@C was the first example within which an organic molecule has been embedded in C. CH can rotate freely in the molecular cage, and the carbon skeleton structure of the C has no obvious deformation. The electronic structure of CH@C and interaction between C and CH were studied under quantum mechanical calculation method. The different reaction sites on C-C bonds in C and the weak Van der Waals interaction between CH and C were shown clearly. These results and the orbital interaction between CH and C were helpful for understanding and further application of this unique biggest organic molecule CH contained in C structure so far.
CH@C 是首例将有机分子嵌入富勒烯 C 中的例子。CH 可以在分子笼内自由旋转，而 C 的碳骨架结构没有明显变形。通过量子力学计算方法研究了 CH@C 的电子结构和 C 与 CH 之间的相互作用。清楚地显示了 C-C 键上不同的反应位点和 CH 与 C 之间较弱的范德华相互作用。这些结果以及 CH 与 C 之间的轨道相互作用有助于理解和进一步应用到目前为止在 C 结构中发现的这个独特的最大有机分子 CH。
