Aromatic C20F20 cage and its endohedral complexes X@C20F20 (X = H-, F-, Cl-, Br-, H, He).
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.
Zhang
Cai-Yun
CY
School of Chemistry and Materials Science, Shanxi Normal University, Linfen, China.
Wu
Hai-Shun
HS
Jiao
Haijun
H
D005466:Fluorocarbons / Q000737:chemistry*; D006219:Halogens / Q000737:chemistry*; D006371:Helium / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D011083:Polycyclic Compounds / Q000737:chemistry*; D055672:Static Electricity; D013816:Thermodynamics
D005466:Fluorocarbons; D006219:Halogens; D011083:Polycyclic Compounds; C518590:perfluorododecahedrane; D006371:Helium; D006859:Hydrogen