Investigation of the Atmospheric Oxidation Pathways of Bromoform and Dibromomethane: Initiation via UV Photolysis and Hydrogen Abstraction
A computational study of the oxidation of CH2Br2 and CHBr3 initiated via both UV photolysis and abstraction of an H atom by OH/Cl radicals has been performed. We have calculated the energetics associated with the addition of O2 to the substituted bromomethyl radicals and the subsequent addition of N...
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| Published in | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 108; no. 35; pp. 7247 - 7252 |
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| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
American Chemical Society
02.09.2004
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| Abstract | A computational study of the oxidation of CH2Br2 and CHBr3 initiated via both UV photolysis and abstraction of an H atom by OH/Cl radicals has been performed. We have calculated the energetics associated with the addition of O2 to the substituted bromomethyl radicals and the subsequent addition of NO to the peroxy radicals to form energized peroxy nitrite molecules. The peroxy nitrite molecules are predicted to dissociate rapidly to form alkoxy radicals (CH2BrO and CHBr2O) and NO2, and the kinetics of these reactions have been determined using Rice−Ramsperger−Kassel−Marcus/master equation calculations. We additionally find that the reaction of the peroxy radicals with HO2 may directly lead to significant production of alkoxy radicals, a pathway that is unimportant in nonbrominated analogues. We predict that the alkoxy radicals will dissociate rapidly via C−Br bond cleavage. The atmospheric implications of these results will be discussed. |
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| AbstractList | A computational study of the oxidation of CH2Br2 and CHBr3 initiated via both UV photolysis and abstraction of an H atom by OH/Cl radicals has been performed. We have calculated the energetics associated with the addition of O2 to the substituted bromomethyl radicals and the subsequent addition of NO to the peroxy radicals to form energized peroxy nitrite molecules. The peroxy nitrite molecules are predicted to dissociate rapidly to form alkoxy radicals (CH2BrO and CHBr2O) and NO2, and the kinetics of these reactions have been determined using Rice−Ramsperger−Kassel−Marcus/master equation calculations. We additionally find that the reaction of the peroxy radicals with HO2 may directly lead to significant production of alkoxy radicals, a pathway that is unimportant in nonbrominated analogues. We predict that the alkoxy radicals will dissociate rapidly via C−Br bond cleavage. The atmospheric implications of these results will be discussed. |
| Author | North, Simon W Kim, Hahkjoon McGivern, W. Sean Francisco, Joseph S |
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| Cites_doi | 10.1021/ja0255195 10.1063/1.449681 10.1021/jp990907n 10.1016/0009-2614(78)87036-5 10.1063/1.456153 10.1063/1.464303 10.1016/S0022-2860(99)00086-1 10.1016/S0009-2614(99)00350-4 10.1021/jp951813q 10.1021/jp993275d 10.1021/jp0147067 10.1063/1.456010 10.1021/ja00197a024 10.1093/oso/9780195074949.001.0001 10.1063/1.478678 10.1021/jp0255886 10.1021/jp9633613 10.1021/jp013326i |
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| References | Dixon D. A. (jp0311613b00012/jp0311613b00012_1) 2002; 106 Lohr L. L. (jp0311613b00017/jp0311613b00017_1) McGivern W. S. (jp0311613b00001/jp0311613b00001_1) 2002; 106 Dunning T. H., Jr. (jp0311613b00006/jp0311613b00006_1) 1989; 90 Frisch M. J. (jp0311613b00009/jp0311613b00009_1) 1998 Wittig C. (jp0311613b00014/jp0311613b00014_1) 1985; 83 Li Z. (jp0311613b00022/jp0311613b00022_1) 1989; 111 Baer T. (jp0311613b00004/jp0311613b00004_1) 1996 McGivern W. S. (jp0311613b00008/jp0311613b00008_1) 2000; 104 jp0311613b00013/jp0311613b00013_1 Vereecken L. (jp0311613b00015/jp0311613b00015_1) 1999; 103 Gonzalez C. (jp0311613b00010/jp0311613b00010_1) 1989; 90 Baldwin A. L. (jp0311613b00002/jp0311613b00002_1) 1978; 55 Wilson A. K. (jp0311613b00005/jp0311613b00005_1) 1999; 110 Wu F. (jp0311613b00020/jp0311613b00020_1) 1999; 305 DeMore W. B. (jp0311613b00025/jp0311613b00025_1) 1997 Holbrook K. A. (jp0311613b00003/jp0311613b00003_1) 1996 Glukhovtsev M. N. (jp0311613b00011/jp0311613b00011_1) 1997; 101 Orlando J. J. (jp0311613b00024/jp0311613b00024_1) 1996; 100 Zhang D. (jp0311613b00018/jp0311613b00018_1) 2002; 124 Wu F. (jp0311613b00019/jp0311613b00019_1) 2002; 106 Woon D. E. (jp0311613b00007/jp0311613b00007_1) 1993; 98 Hou H. (jp0311613b00021/jp0311613b00021_1) 1999; 103 Dibble T. S. (jp0311613b00023/jp0311613b00023_1) 1999; 485 |
| References_xml | – volume: 103 start-page: 4702 year: 1999 ident: jp0311613b00015/jp0311613b00015_1 publication-title: J. Phys. Chem. A contributor: fullname: Vereecken L. – volume: 124 start-page: 9600 year: 2002 ident: jp0311613b00018/jp0311613b00018_1 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja0255195 contributor: fullname: Zhang D. – volume-title: Unimolecular Reactions year: 1996 ident: jp0311613b00003/jp0311613b00003_1 contributor: fullname: Holbrook K. A. – volume: 83 start-page: 5581 year: 1985 ident: jp0311613b00014/jp0311613b00014_1 publication-title: J. Chem. Phys. doi: 10.1063/1.449681 contributor: fullname: Wittig C. – volume-title: Gaussian 98, revision A.6 year: 1998 ident: jp0311613b00009/jp0311613b00009_1 contributor: fullname: Frisch M. J. – ident: jp0311613b00017/jp0311613b00017_1 publication-title: J. Chem. Phys., submitted. contributor: fullname: Lohr L. L. – volume: 103 start-page: 8075 year: 1999 ident: jp0311613b00021/jp0311613b00021_1 publication-title: J. Phys. Chem. A doi: 10.1021/jp990907n contributor: fullname: Hou H. – volume: 55 start-page: 350 year: 1978 ident: jp0311613b00002/jp0311613b00002_1 publication-title: Chem. Phys. Lett. doi: 10.1016/0009-2614(78)87036-5 contributor: fullname: Baldwin A. L. – volume: 90 start-page: 1007 year: 1989 ident: jp0311613b00006/jp0311613b00006_1 publication-title: J. Chem. Phys. doi: 10.1063/1.456153 contributor: fullname: Dunning T. H., Jr. – volume: 98 start-page: 1358 year: 1993 ident: jp0311613b00007/jp0311613b00007_1 publication-title: J. Chem. Phys. doi: 10.1063/1.464303 contributor: fullname: Woon D. E. – volume-title: Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling. JPL Publication 97-4 year: 1997 ident: jp0311613b00025/jp0311613b00025_1 contributor: fullname: DeMore W. B. – volume: 485 start-page: 67 year: 1999 ident: jp0311613b00023/jp0311613b00023_1 publication-title: J. Mol Struct. doi: 10.1016/S0022-2860(99)00086-1 contributor: fullname: Dibble T. S. – volume: 305 start-page: 44 year: 1999 ident: jp0311613b00020/jp0311613b00020_1 publication-title: Chem. Phys. Lett. doi: 10.1016/S0009-2614(99)00350-4 contributor: fullname: Wu F. – volume: 100 start-page: 7026 year: 1996 ident: jp0311613b00024/jp0311613b00024_1 publication-title: J. Phys. Chem. doi: 10.1021/jp951813q contributor: fullname: Orlando J. J. – volume: 104 start-page: 436 year: 2000 ident: jp0311613b00008/jp0311613b00008_1 publication-title: J. Phys. Chem. A doi: 10.1021/jp993275d contributor: fullname: McGivern W. S. – volume: 106 start-page: 4725 year: 2002 ident: jp0311613b00012/jp0311613b00012_1 publication-title: J. Phys. Chem. A doi: 10.1021/jp0147067 contributor: fullname: Dixon D. A. – volume: 90 start-page: 2154 year: 1989 ident: jp0311613b00010/jp0311613b00010_1 publication-title: J. Phys. Chem. doi: 10.1063/1.456010 contributor: fullname: Gonzalez C. – volume: 111 start-page: 5660 year: 1989 ident: jp0311613b00022/jp0311613b00022_1 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja00197a024 contributor: fullname: Li Z. – volume-title: Unimolecular Reaction Dynamics year: 1996 ident: jp0311613b00004/jp0311613b00004_1 doi: 10.1093/oso/9780195074949.001.0001 contributor: fullname: Baer T. – volume: 110 start-page: 7667 year: 1999 ident: jp0311613b00005/jp0311613b00005_1 publication-title: J. Chem. Phys doi: 10.1063/1.478678 contributor: fullname: Wilson A. K. – volume: 106 start-page: 6395 year: 2002 ident: jp0311613b00001/jp0311613b00001_1 publication-title: J. Phys. Chem. A doi: 10.1021/jp0255886 contributor: fullname: McGivern W. S. – volume: 101 start-page: 3574 year: 1997 ident: jp0311613b00011/jp0311613b00011_1 publication-title: J. Phys. Chem. A. doi: 10.1021/jp9633613 contributor: fullname: Glukhovtsev M. N. – ident: jp0311613b00013/jp0311613b00013_1 – volume: 106 start-page: 5832 year: 2002 ident: jp0311613b00019/jp0311613b00019_1 publication-title: J. Phys. Chem. A doi: 10.1021/jp013326i contributor: fullname: Wu F. |
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| Title | Investigation of the Atmospheric Oxidation Pathways of Bromoform and Dibromomethane: Initiation via UV Photolysis and Hydrogen Abstraction |
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