Benchmark calculations for bond dissociation energies and enthalpy of formation of chlorinated and brominated polycyclic aromatic hydrocarbons.

ABSTRACT: Thermodynamic properties, i.e., bond dissociation energies and enthalpy of formation, of chlorinated and brominated polycyclic aromatic hydrocarbons play a fundamental role in understanding their formation mechanisms and reactivity. Computational electronic structure calculations routinely used to predict thermodynamic properties of various species are limited for these compounds due to large computational cost to obtain accurate results by employing high-level wave function theory methods. In this work, a number of composite model chemistry methods (CBS-QB3, G3MP2, G3, and G4) are used to compute bond dissociation energies and enthalpies of formation of small to medium-size chlorinated and brominated polycyclic aromatic hydrocarbon compounds. The enthalpy of formation is derived

SUBMITTER: Xu S 

PROVIDER: S-EPMC9040899 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature