Theoretical investigation of chlorofluorocarbon degradation processes: Structures and energetics of XC(O)O sub x intermediates (X = F, Cl)

Journal Article · Thu Jun 14 00:00:00 EDT 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100375a010· OSTI ID:6418180

Francisco, J S; Goldstein, A N; Li, Zhuangjie; Zhao, Yao ^[1]; Williams, I H ^[2]

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1. Wayne State Univ., Detroit, MI (USA)
2. Univ. of Bath (England)

Photodissociation of stratospheric chlorofluoromethanes leads to carbonyl dihalide CX{sub 2}O, whose further degradation is also initiated by a photodissociation step. The energetics of possible oxidation pathways involving XCO, XC(O)O, and XC(O)O{sub 2} radicals have been investigated by calculations at the UMP2/6-31G{sup *} and PMP2/6-31G{sup *} levels of ab initio molecular orbital theory. In the absence of experimental thermochemical data, calculated heats of reaction are used in discussions of the possible involvement of these intermediates in reactions of atmospheric significance.

• OSTI ID: 6418180
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:12; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400500 -- Photochemistry
54 ENVIRONMENTAL SCIENCES
540120* -- Environment
Atmospheric-- Chemicals Monitoring & Transport-- (1990-)
ATMOSPHERIC CHEMISTRY
BREAKDOWN
CALCULATION METHODS
CHEMICAL REACTIONS
CHEMISTRY
EARTH ATMOSPHERE
MATHEMATICAL MODELS
MOLECULAR ORBITAL METHOD
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
PHOTOCHEMICAL REACTIONS
STRATOSPHERE