Dissociation pathways of carbonyl halides

Journal Article · Wed Nov 29 23:00:00 EST 1989

DOI:https://doi.org/10.1021/j100361a029· OSTI ID:7072165

Francisco, J S; Li, Z ^[1]

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1. Wayne State Univ., Detroit, MI (USA)

Reaction pathways for the decomposition of carbonyl halides, F{sub 2}CO, Cl{sub 2}CO, and FClCO, have been studied by using ab initio methods. Equilibrium geometries and transition structures have been fully optimized at the UHF/3-21G, UHF/6-31G*, and UMP2/6-31G* levels. Heats of reaction and barrier heights have been computed by using the Moeller-Plesset perturbation theory with and without annihilation of spin contaminants for molecular and free radical dissociation pathways. The most favorable reaction path to dissociation is the extrusion of halogen atoms to yield XCO radicals.

• OSTI ID: 7072165
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400000* -- Chemistry
400500 -- Photochemistry
54 ENVIRONMENTAL SCIENCES
540110
ATMOSPHERIC CHEMISTRY
CALCULATION METHODS
CARBONYLS
CHEMISTRY
DATA ANALYSIS
DISSOCIATION ENERGY
ENERGY
FREONS
HALOGENATED ALIPHATIC HYDROCARBONS
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
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