Enthalpies of sublimation and formation of polycyclic aromatic hydrocarbons (PAHs) derived from comparative molecular field analysis (CoMFA): Application of moment of inertia for molecular alignment

The thermochemistry of coronene revisited

“…Data of Herndon et al, who predicted the heat of formation of this molecule by using the parametrized MP2 model at the MP2/6-31G * //HF/6-31G * level of theory [43], are also in good agreement with our results. In contrast, molecular mechanics calculations [44] and comparative molecular field analysis [45] appear to overestimate the heat of formation of this molecule.…”

“…297.0 (DZVP-GGA/PBE96) Schulman and Disch [22] 274.0 (MP2/6-31G * ) 293.3 (HF/6-311G ** ) 300.4 (B3LYP/6-311G ** ) Blanquart and Pitsch [41] 292.4 (G3MP2//B3) Yu et al [42] 291.2, 293.7 (B3LYP/6-31G) Herndon et al [43] 296.5 (HF/6-31G * ) 288.5 (MP2/6-31G * ) Herndon et al [44] 326.9 (MM) Welsh et al [45] 352.8 (CoMFA) Disch et al [46] 283.7 (STO-3G) 288.7 (6-31G * SCF) a This value is the weighted average l and its corresponding uncertainty r s and were calculated as l ¼ …”

First-Principles Prediction of Enthalpies of Formation for Polycyclic Aromatic Hydrocarbons and Derivatives

“…Benzenoid molecules, including radicals of these species, were studied by Wang and Frenklach using the semiempirical AM1 Hamiltonian. 85 Heats of formation and heats of sublimation were estimated using a quantitative structure–property relationship (QSPR) model that was derived from a 3-dimensional quantitative structure–activity relationship (QSAR) known as comparative molecular field analysis (CoMFA) by Welsh et al 86 Their results were in very good agreement with experimental results for a small set molecules on which the model was tested. Welsh et al also used group additivity to estimate enthalpies of sublimation of PAHs.…”

Revisiting dibenzothiophene thermochemical data: Experimental and computational studies

“…Furthermore, the parameterization of the Gaussian-3 approach considered essentially molecules smaller than dibenzothiophene. In the cases of reactions (2) and (7), the existence in the literature of two different experimental standard molar enthalpies of formation in the gas-phase for fluo- [48] suggested a value of (175.0 ± 1.5) kJ Á mol À1 , Welsh et al [49] estimated the value of the enthalpy of formation in the gaseous phase using a quantitative structure-property relationship (QSPR) developed from the 3D-QSAR method comparative molecular field analysis (CoMFA) obtaining 167.0 kJ Á mol À1 and, very recently, Roux et al [50] recommended the value of (176.7 ± 3.1) kJ Á mol À1 . Importantly, the values obtained with equations (3) to (6) are in excellent agreement with the new experimental value.…”