We have developed combinatorial techniques
for the enumeration of isomers of polysubstituted giant fullerenes
through icosahedral C150000 and applied the techniques
to chirality of the isomers, NMR spectroscopy, and group theoretical
analysis of the vibrational modes of supergiant fullerenes. We have
employed a combination of distance-degree vectorial sequences, self-returning
walk sequences followed by our generalization of Sheehan’s
version of Pólya’s theorem, and Möbius inversion
technique extended to all irreducible representations of the point
groups of giant fullerenes. The concept of shell equivalence classes
was utilized to analyze supergiant fullerenes. We have applied these
techniques to golden fullerenes in the series C60m
2
for m of up to 50 or C150000 as well as giant fullerenes in the series C180m
2
and C70(D
5h
). We have employed computational and combinatorial
tools to enumerate both chiral and achiral isomers of substituted
and hetero giant fullerenes as well as NMR-generating functions for
the giant fullerenes. The techniques also provide efficient tools
to enumerate all of the vibrational modes of giant fullerenes in terms
of the shell partitions. General combinatorial formulae are obtained
for larger polysubstituted golden fullerenes of the series C60m
2
for any m, and thus
the techniques are applied to larger fullerenes such as C150000. New insights into chirality measures, NMR, ESR hyperfine structures,
and vibrational modes of supergiant fullerenes are provided using
the novel combinatorial techniques.