Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 123, Issue 15, Pages 3418-3428Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.9b01065
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Funding
- Saudi Aramco [6600023444]
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Motivated by a lack of understanding in the chemical mechanisms of alkylaromatic pyrolysis, the thermochemistry of fused two-ring aromatic molecules and radicals was calculated in this work using the CBS-QB3 level of theory. The enthalpies of formation of some fused ring species differ by as much as 13 kcal/mol from previous estimates. New group values were defined to facilitate better thermochemistry estimates in the future and were found to match the CBS-QB3 calculated values with an average deviation of 0.4 kcal/mol and a standard deviation of 0.9 kcal/mol, a substantial improvement from previous estimation methods. We discuss the thermochemical characteristics of the various polycyclic and radical groups developed in this work.
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