Abstract
AbstractGas phase enthalpies of formation at 298.15 and 1 atm (Δ~f~H~(g),298K~) were calculated using the atomization approach at the G4MP2 composite method level of theory for 86 polyaromatic hydrocarbons (PAHs) and other C~10~ through C~20~ unsaturated hydrocarbons. Where available, good agreement with prior experimental data and/or high level theoretical estimates was obtained. Linear regressions between semiempirical MNDO, MNDO-d, AM1, PM3, RM1, and PM6 estimated Δ~f~H~(g),298K~ and the corresponding G4MP2 values were employed to obtain G4MP2 corrected semiempirical Δ~f~H~(g),298K~ for a suite of 156 C~11~ through C~42~ unsaturated hydrocarbons and PAHs.
Highlights
The present study offers some of the highest level thermochemical calculations currently available in the literature for a suite of 86 PAHs and other C10 through C20 unsaturated 60 hydrocarbons, and includes high-level ∆fH(g),298K estimates for 65 compounds not having available experimental data
Our G4MP2 estimates are in excellent agreement with other high-level Gaussian-n ∆fH(g) reports (e.g., G3 level and lower) where available. 47 As the error metrics suggest, the G4MP2 ∆fH(g),298K estimates are generally lower than the 48 experimental values
In light of previous work showing that ∆fH(g),298K estimates at the G4MP2/G4 levels of theory are at or near thermochemical accuracy,9-16 and the excellent agreement between our values and prior Gn (n≤3) level estimates, it is not clear whether the theoretical ∆fH(g),298K presented are more accurate than the experimental values or vice versa
Summary
The present study offers some of the highest level thermochemical calculations currently available in the literature for a suite of 86 PAHs and other C10 through C20 unsaturated 60 hydrocarbons, and includes high-level ∆fH(g),298K estimates for 65 compounds not having available experimental data. Our G4MP2 estimates are in excellent agreement (i.e., typically
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