Information Entropy of Fullerenes

The
reasons for the
formation of the highly symmetric C60 molecule under nonequilibrium
conditions are widely discussed as
it dominates over numerous similar fullerene structures. In such conditions,
evolution of structure rather than energy defines the processes. We
have first studied the diversity of fullerenes in terms of information
entropy. Sorting 2079 structures from An Atlas of Fullerenes [Fowler, P. W.; Manolopoulos, D. E. An Atlas of Fullerenes; Oxford: Clarendon, 1995.], we have found that the information
entropies of only 14 fullerenes (<1% of the studied structures)
lie between the values of C60 and C70, the two
most abundant fullerenes. Interestingly, buckminsterfullerene is the
only fullerene with zero information entropy, i.e., an exclusive compound
among the other members of the fullerene family. Such an efficient
sorting demonstrates possible relevance of information entropy to
chemical processes. For this reason, we have introduced an algorithm
for calculating changes in information entropy at chemical transformations.
The preliminary calculations of changes in information entropy at
the selected fullerene reactions show good agreement with thermochemical
data.