Study the Mechanism of Formation of Different Products of the Reaction Between Propargyl and Methyl Radicals
2021 ◽
Vol 31
(3)
◽
pp. 47-52
Keyword(s):
The mechanism of the reaction between propargyl radical (C3H3) and methyl radical (CH3) has been studied by the quantum chemical method using the M06-2X functional in conjunction with the aug-cc-pVTZ basis set. The potential energy surface (PES) for the C3H3 + CH3 system has been established. The calculated results indicate that the C3H3 + CH3 reaction has two main entrance channels leading to two stabilized intermediates, buta-1,2-diene and but-1-yne, which become the major intermediate products of the reaction system. From these two intermediate states, 19 different bimolecular products can be formed. For which, C2H2 + C2H4 is the most thermodynamically favorable product.
2021 ◽
Vol 31
(4)
◽
pp. 80-84
2020 ◽
Vol 494
(4)
◽
pp. 5675-5681
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2007 ◽
Vol 06
(03)
◽
pp. 549-562
Keyword(s):
1970 ◽
Vol 316
(1527)
◽
pp. 575-591
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Keyword(s):
2013 ◽
Vol 34
(19)
◽
pp. 1686-1696
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Keyword(s):