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Methyl butanoate is a widely studied surrogate for fatty acid esters used in biodiesel fuel. Here we report a detailed analysis of the thermodynamics and kinetics of the autoignition chemistry of methyl butanoate. We employ composite CBS-QB3 calculations to construct the potential energy profiles of radicals derived from methyl butanoate. We compare our(More)
Quantum chemical calculations have been carried out to investigate the structures, vibrational frequencies, and thermochemistry of the products of BrHg(•) reactions with atmospherically abundant radicals Y(•) (Y = NO2, HO2, ClO, BrO, or IO). The coupled cluster method with single and double excitations (CCSD), combined with relativistic effective core(More)
We use computational chemistry to determine the rate constants and product yields for the reactions of BrHg˙ with the atmospherically abundant radicals NO2 and HOO. The reactants, products, and well-defined transition states are characterized using CCSD(T) with large basis sets. The potential energy profiles for the barrierless addition of HOO and NO2 to(More)
A series of BrHgY compounds (Y = NO2, ClO, BrO, HOO, etc.) are expected to be formed in the Br-initiated oxidation of Hg(0) to Hg(II) in the atmosphere. These BrHgY compounds have not yet been reported in any experiment. This article investigates the potential to use proton-transfer reaction mass spectrometry (PTRMS) to detect these atmospherically(More)
Photochemistry during the polar spring leads to atmospheric mercury depletion events (AMDEs): Hg(0), which typically lives for months in the atmosphere, and can experience losses of more than 90% in less than a day. These dramatic losses are known to be initiated largely by Br + Hg + M → BrHg• + M, but the fate of BrHg• is a matter of guesswork. It is(More)
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