Gas-Phase Heat of Formation Values for Buckminsterfullerene (C60), C70 Fullerene (C70), Corannulene, Coronene, Sumanene, and Other Polycyclic Aromatic Hydrocarbons Calculated Using Density Functional Theory (M06 2X) Coupled with a Versatile Inexpensive Group-Equivalent Approach
| Autor: | John A. Bumpus |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Analytical chemistry
02 engineering and technology 010402 general chemistry Ring (chemistry) 01 natural sciences Coronene 0104 chemical sciences chemistry.chemical_compound Buckminsterfullerene 020401 chemical engineering chemistry Corannulene C70 fullerene Sumanene Density functional theory 0204 chemical engineering Physical and Theoretical Chemistry Benzene |
| Zdroj: | The Journal of Physical Chemistry A. 122:6615-6632 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/acs.jpca.8b03321 |
| Popis: | A straightforward procedure using density functional theory (M06 2X) coupled with a group-equivalent approach is described that was used to calculate gas-phase heat of formation (Δf H°g,298) values for buckminsterfullerene (C60), C70 fullerene (C70), corannulene, coronene, and sumanene. This procedure was also used to calculate exceptionally accurate Δf H°g,298 values for a variety of single-ring aromatic and 2-7 ring polycyclic aromatic hydrocarbons (PAHs) as well as a large selection of other hydrocarbons and phenols. The approach described herein is internally consistent, and results for C60, C70, corannulene, coronene, and sumanene are in very close agreement with results reported by others who used higher-level computational theory. Statistical analysis of a test set containing benzene and 18 two to seven ring PAHs demonstrated that by using this approach a mean absolute deviation (MAD) and a root-mean-square deviation (RMSD) of 0.8 and 1.3 kJ/mol, respectively, were achieved for reference/experimental Δf H°g,298 values versus calculated/predicted Δf H°g,298 values. For statistical analysis of a larger test set containing 235 aromatic and aliphatic hydrocarbons and phenols, a MAD and a RMSD of 1.2 and 1.9 kJ/mol, respectively, were achieved for reference/experimental Δf H°g,298 values versus calculated/predicted Δf H°g,298 values. |
| Databáze: | OpenAIRE |
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