Aromatic C20F20 cage and its endohedral complexes X@C20F20 (X = H-, F-, Cl-, Br-, H, He) |
| |
Authors: | Zhang Cai-Yun Wu Hai-Shun Jiao Haijun |
| |
Institution: | School of Chemistry and Materials Science, Shanxi Normal University, Linfen, China. |
| |
Abstract: | 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.
Figure Endohedral X@C20F20 complexes |
| |
Keywords: | C20F20 DFT Aromaticity Endohedral complexes |
本文献已被 PubMed SpringerLink 等数据库收录! |
|