The thermochemistry of coronene revisited

A thermochemical study of coronene has been performed by several calorimetric techniques, including micro-combustion calorimetry in a Calvet calorimeter and conventional isoperibol static bomb combustion calorimetry. Standard enthalpies of combustion and formation were derived from the experimental results. Reliable results for the enthalpy of sublimation were obtained by using a quartz crystal microbalance and then applied to derive an accurate enthalpy of formation in the gas phase. The enthalpy associated with a suitable homodesmic reaction, computed from density functional theory energies and the experimental enthalpies of formation for pyrene, triphenylene, and benzene, were used in order to obtain the theoretical ΔfHm∘(g,298.15K) for coronene. A comparison against the experimental values was done. The study supplies an assessed series of thermochemical data for this key compound.