Theoretical study of the addition and hydrogen abstraction reactions of the methyl radical with formaldehyde and hydroxymethylene
2018 ◽
Vol 83
(10)
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pp. 1113-1122
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The mechanism, thermochemistry and kinetics of the addition and hydrogen-atom abstraction reactions of the methyl radical with formaldehyde and hydroxymethylene were investigated by ab initio calculations. The potential energy surface (PES) of the reactions were calculated by single point calculations at the CCSD(T)/6-311++G(3df,2p) level based on geometries at the B3LYP/6-311++G(3df,2p) level. The rate constants of various product channels were estimated by the variational transition state theory (VTST) and are discussed for the seven reactions in the temperature range of 300?2000 K and at 101325 Pa pressure. The calculated results showed that all the hydrogen abstraction reactions are more favorable than the addition ones.
1995 ◽
Vol 99
(29)
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pp. 11458-11463
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2012 ◽
Vol 116
(50)
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pp. 12206-12213
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2012 ◽
Vol 116
(43)
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pp. 10480-10487
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2013 ◽
Vol 1011
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pp. 65-74
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2007 ◽
Vol 120
(1-3)
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pp. 107-118
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1987 ◽
Vol 109
(10)
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pp. 2916-2922
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1990 ◽
Vol 112
(9)
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pp. 3338-3347
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2008 ◽
Vol 152
(1-2)
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pp. 177-185
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2014 ◽
Vol 1027
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pp. 103-111
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