Critically Evaluated Thermochemical Properties of Polycyclic Aromatic Hydrocarbons

Abstract

Experimental thermochemical properties of benzene, toluene, and 63 polycyclic aromatic hydrocarbons, published within the period 1878-2008 ͑over 350 references͒, are reported. Available experimental data for the enthalpies of combustion used to calculate enthalpies of formation in the condensed state, combined with sublimation, vaporization, and fusion enthalpies, are critically evaluated. Whenever possible, recommended values for these thermochemical properties and for the enthalpies of formation in the gas state at T = 298.15 K are provided.

Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals

“…25 Some of the systems in the present database, such as naphthalene and anthracene, are established thermochemical standards with well-defined uncertainties of around 1-2 kJ/mol. 55 For other systems larger uncertainties, up to 10 kJ/mol, are not uncommon and there can often be a wide variation between different experimental measurements. 64 As such, care must be taken when interpreting experimental data.…”

“…The thermal contribution was evaluated at 298 K, the temperature to which most sublimation enthalpies are extrapolated. 54,55 The application of density functional perturbation theory 51 is not possible as it would require a fully self-consistent implementation of the TS vdW term, which is not currently available in the CASTEP code. The vibrational quantities for isolated molecules were also determined using phonon calculations.…”

“…Experimental sublimation enthalpies are taken from Otero-de-la-Roza and Johnson, 30 except for those of anthracene, 55 succinic acid, 45 and hexamine. 64,66 All quantities are in kJ/mol.…”

Determining the cohesive energy of coronene by dispersion-corrected DFT methods: Periodic boundary conditions vs. molecular pairs

“…Note also the large uncertainties (of the order of 3-9 kJ/mol) affecting the experimental available ∆ s H values for coronene; therefore, one must rely on averaged values and reported error bars from different measurements, leading to a modern estimate at room temperature of ∆ s H = 142.6 ± 8.7 kJ/mol. 38 Additionally, it is also known that the sublimation enthalpy of coronene should exceed by at least few kJ/mol its vaporization enthalpy, which is ∆ v H = 139.5 ± 6.0 kJ/mol according to Ref. 38 too.…”

Description and Test of a New Multilayer Thin Film Vapor Deposition Apparatus for Organic Semiconductor Materials

“…31,33,40 The standard molar Gibbs energies of sublimation were calculated through eq 8 where the parameters are referenced to T = 298.15 K. Table 8 lists the derived standard molar enthalpies, entropies, and Gibbs energies of sublimation, at T = 298.15 K, for the compounds studied.…”