Comparative investigation of derivatives of C60 and its isomers.
To provide insight into the derivatization of fullerenes, extensive density functional theory calculations were performed on their hydrides and fluorides of several isomers of C60. The calculated results demonstrate that the hydrides and fluorides of isolated pentagon rule (IPR) C60 are less stable than those of non-IPR C60. These results indicate that derivatization may cause structural transformation of a fullerene; and that many more non-IPR fullerenes may be captured in the forms of derivatives.
Gan
Li-Hua
LH
College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China.
Yuan
Ruo
R
Tao
Chang-Yuan
CY
D002244:Carbon / Q000737:chemistry*; D037741:Fullerenes / Q000737:chemistry*; D007536:Isomerism; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D036103:Nanotechnology / Q000379:methods*; D012984:Software; D013816:Thermodynamics
D037741:Fullerenes; D002244:Carbon; C069837:fullerene C60