2020
DOI: 10.1016/j.combustflame.2020.05.009
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Computational investigations on the thermochemistry and kinetics for the autoignition of 2-pentanone

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Cited by 6 publications
(7 citation statements)
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“…The first key factor involves resonance stabilization, leading to the formation of stable α-ketonyl radicals. These radicals exhibit low energy barriers during the initial O 2 addition reaction to ketone radicals, 11 ultimately leading to the formation of α-KHP radicals. The second key factor relates to prereaction complexes, which consist of a ketone and an abstraction radical.…”
Section: Resultsmentioning
confidence: 99%
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“…The first key factor involves resonance stabilization, leading to the formation of stable α-ketonyl radicals. These radicals exhibit low energy barriers during the initial O 2 addition reaction to ketone radicals, 11 ultimately leading to the formation of α-KHP radicals. The second key factor relates to prereaction complexes, which consist of a ketone and an abstraction radical.…”
Section: Resultsmentioning
confidence: 99%
“…The reaction sequence closely resembles that shown in Figure . It is noteworthy that the ROO radical is a keto peroxy radical, and its H migration reaction has lower energy barriers and is the most feasible reaction to produce a KHP radical …”
Section: Introductionmentioning
confidence: 99%
“…Lastly, pair natural orbital energies at the MP2/CBSB3 level and an additive correction to the CCSD­(T) level were employed for extrapolation to the infinite-basis-set limit to obtain the total energy. It should be noted that the CBS-QB3 method has also been used widely for open-shell singlet ground state species in recent years. In addition, the wave functions used in this method were clarified to have no multireference character, and the spin contamination can be ignored . These feasible results motivate us to use the CBS-QB3 method in this study.…”
Section: Calculationsmentioning
confidence: 99%
“…It should be noted that the CBS-QB3 method has also been used widely for open-shell singlet ground state species in recent years. 46 52 In addition, the wave functions used in this method were clarified to have no multireference character, and the spin contamination can be ignored. 46 These feasible results motivate us to use the CBS-QB3 method in this study.…”
Section: Calculationsmentioning
confidence: 99%
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