화학공학소재연구정보센터
Chemical Physics Letters, Vol.643, 34-38, 2016
Heat of formation for C-60 by means of the G4(MP2) thermochemical protocol through reactions in which C-60 is broken down into corannulene and sumanene
High-level heats of formation for C-60 are obtained through the use of reactions in which C-60 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, Delta H-f degrees(298)[C-60(g)] = 2511.7 kJ mol(-1), suggests that the experimental value adopted by the NIST thermochemical database (Delta H-f degrees(298)[C-60(g)] = 2560 +/- 100 kJmol(-1)) should be revised downwards. (C) 2015 Elsevier B.V. All rights reserved.