Structures, energetics, and kinetics of H-atom abstraction from methyl propionate by molecular oxygen: Ab initio and DFT investigations
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DOI: 10.1016/j.comptc.2020.113119
Abstract: Abstract Initial degradation of methyl propionate (MePr) through its reaction with triplet molecular ( 3 ∑ g - ) O2 was investigated using density functional theory (DFT) and ab initio CBS-QB3 calculations over temperature range… read more here.
Keywords: abstraction; dft; atom abstraction; methyl propionate ... See more keywords