Hypohomodesmotic, isodesmic, isogyric, and atomization reaction schemes were used to calculate the gas phase enthalpies of formation of sixty-five bromine C1 and C2 compounds. Several compounds investigated are of interest due to their global warming potentials. Enthalpies of formation, calculated using the G3, G4, ccCA, and DK-CCSD(T,FC1)/CBS, are compared to experimental and ATcT values when available. Mean absolute deviations from ATcT values are 1.2, 0.6, 0.7, and 0.6 kcal/mol, when using G3, G4, ccCA, and DK-CCSD(T,FC1)/CBS, respectively. The importance of both the molecular spin-orbit contributions and the accuracy of experimental data for connectivity-based reaction components is noted.

Thermochemistry of C1 and C2 bromo compounds via connectivity-based reaction schemes and ab initio composite methods

2019 Spring National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.