Abstract
High-level heats of formation for C60 are obtained through the use of reactions in which C60 is broken down into its fundamental bowl-shaped aromatic fragments (corannulene and sumanene). The reaction enthalpies are obtained by means of the high-level G4(MP2) thermochemical protocol and reliable experimental (from the Active Thermochemical Tables, ATcT) or theoretical (from W1h theory) heats of formation are used for the molecules involved in these reactions. Our best theoretical estimate, ΔfH°298[C60(g)]=2511.7kJmol−1, suggests that the experimental value adopted by the NIST thermochemical database (ΔfH°298[C60(g)]=2560±100kJmol−1) should be revised downwards.
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