Zhang Cai-Yun, Wu Hai-Shun, Jiao Haijun
School of Chemistry and Materials Science, Shanxi Normal University, Linfen, China.
J Mol Model. 2007 Apr;13(4):499-503. doi: 10.1007/s00894-007-0169-8. Epub 2007 Jan 26.
The structure and stability of endohedral X@C20F20 complexes (X = H-, F-, Cl-, Br-, H, He) have been computed at the B3LYP level of theory. All complexes in I (h) symmetry were found to be energy minimum structures. H-@C20F20 and F-@C20F20 complexes have negative inclusion energies, while other complexes have positive inclusion energies. Similarity between C20F20 and C20H20 has been found for X = H and He. On the basis of the computed nucleus independent chemical shift values at the cage center, both C20F20 and C20F20 are aromatic.
在B3LYP理论水平下计算了内嵌X@C20F20配合物（X = H-、F-、Cl-、Br-、H、He）的结构和稳定性。发现所有具有I (h)对称性的配合物均为能量最低结构。H-@C20F20和F-@C20F20配合物具有负的包合能，而其他配合物具有正的包合能。对于X = H和He，发现C20F20和C20H20之间具有相似性。基于在笼状中心计算的核独立化学位移值，C20F20和C20F20均为芳香性的。
