Theoretical Study of the 1CHCl + 3O2 Reaction
2011 ◽
Vol 356-360
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pp. 20-24
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Subscript textIn order to clarify the reaction mechanisms of the singlet monochlorocarbene radical (1 CHCl) with 3O2 on the singlet potential energy surface (PES), a detailed theoretical study was carried out at the B3LYP/6-311++G(d,p) level. It is found that the first step is the formation of the planar adducts HClCOO via a barrierless association in the 1 CHCl +3 O2 reaction, and then some isomerizations and breakages of bonds takSuperscript texte place, producing P1 (HCO + ClO), P2 (CO2 + HCl) and P3 (CO + HOCl). The product channel of P2 (CO2 + HCl) is the most competitive one both kinetically and thermodynamically. P1 (HCO + ClO) is the least favorable.
2011 ◽
Vol 356-360
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pp. 31-34
2005 ◽
Vol 04
(02)
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pp. 449-459
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2011 ◽
Vol 396-398
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pp. 2438-2442
2002 ◽
Vol 361
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pp. 62-70
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2008 ◽
Vol 128
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pp. 214301
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2002 ◽
Vol 106
(32)
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pp. 7294-7303
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2007 ◽
Vol 105
(17-18)
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pp. 2423-2432
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1989 ◽
Vol 111
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pp. 470-474
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