Bw. Clare et Dl. Kepert, STRUCTURES AND STABILITIES OF HYDROFULLERENES - COMPLETION OF CROWN STRUCTURES AT C60H18 AND C60H24, Journal of molecular structure. Theochem, 109, 1994, pp. 1-9
The calculation of the stabilities of different isomers of C60Hn has b
een extended from n = 12 to n = 24. Each structure in a first series o
f molecules was obtained by addition of a pair of hydrogen atoms onto
the most stable structure for C60Hn-2. This series culminates in C60H2
4, consisting of a crown composed of 18 linked CH groups plus three CH
-CH groups remaining from the original C60H12 structure. A second seri
es of structures was similarly obtained based on C60H18, in which all
hydrogen atoms are part of the C18H18 crown. The most stable molecules
are C60H12 (first series) and C60H22 (second series).