Addition patterns, codes and contact graphs for fullerene derivatives.
The mathematical concept of the d-code and its associated contact graph give a model for sterically constrained addition patterns in fullerene derivatives C60Xm and C70Xm. In combination with simple electronic arguments, the stoichiometries, symmetries, and location of addends can be predicted, yielding a small number of candidates for further study. For example, sterically and optimal solutions C60Xm with pairwise separation of d bonds between addends are found at m(d) = 24(2), 12(3), 6(4,5), 2(6 to 9). The solution for C60X24 is unique, and the model selects 12 candidates for C60X12 from a starting set of 11661527060 possibilities.
Fowler
P W
PW
School of Chemistry, University of Exeter, Stocker Road, Exeter, UK EX4 4QD. p.w.fowler@exeter.ac.uk
de La Vaissière
B
B
Deza
M
M
D002244:Carbon / Q000737:chemistry*; D037741:Fullerenes; D008432:Mathematical Computing; D008958:Models, Molecular
D037741:Fullerenes; D002244:Carbon; C069837:fullerene C60