Information Entropy of Fullerenes.

Abstract

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.