Chemical Physics Letters, Vol.382, No.1-2, 211-215, 2003
Temperature development in a set of C60H36 isomers
Relative stabilities of C60H36 isomers are evaluated using both enthalpy and entropy terms, i.e., the Gibbs energy. The set consists of eight low energy isomers known from previous calculations and a new C-1 species, topologically equivalent to the recently isolated C-1 isomer of C60F36. The PM3 and B3LYP/6-31G* methods are applied, and in both treatments the new C-1 species is located 7 kcal/mol below the previous best C-1 structure. The treatments differ in the lowest energy isomer but they place the new C-1 isomer as the second most populated species at higher temperatures owing to its entropy enhancement. (C) 2003 Elsevier B.V. All rights reserved.