Alexander A. Konnov

The Importance of Thermodynamic Data for Pyrrole Pyrolysis and Combustion Chemistry

In this work, the CCSD(T)/Extrapolate(3/4,def2)//PBE0/def2‐QZVP levels of theory were utilized in ORCA 6.1.1 to derive enthalpy and entropy of formation at 298.15 K for 32 species that include both radicals and stable molecules relevant to the pyrolysis and combustion of pyrrole....