Gas-phase hydrogen abstraction from methane using metal oxides. Theoretical study

The abstraction of a hydrogen atom from methane using gas-phase LiO, MgO, and AlO has been studied at the SCF, CASSCF, and multireference CI levels. All reactions are exothermic by 6-14 kcal/mol but with high barriers of 6-16 kcal/mol. This is in accord with the negligible reaction rate observed exp...

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Bibliographic Details
Published in:Journal of physical chemistry (1952) 1991-04, Vol.95 (8), p.3214-3217
Main Authors: Boerve, Knut J, Pettersson, Lars G. M
Format: Article
Language:English
Subjects:
03 NATURAL GAS
030300 - Natural Gas- Drilling, Production, & Processing
400201 - Chemical & Physicochemical Properties
ALKALI METAL COMPOUNDS
ALKALINE EARTH METAL COMPOUNDS
ALKANES
ALUMINIUM COMPOUNDS
ALUMINIUM OXIDES
CHALCOGENIDES
CHEMICAL REACTIONS
Chemistry
CONFIGURATION INTERACTION
DATA
DEHYDROGENATION
Exact sciences and technology
General and physical chemistry
HYDROCARBONS
INFORMATION
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
LITHIUM COMPOUNDS
LITHIUM OXIDES
MAGNESIUM COMPOUNDS
MAGNESIUM OXIDES
MATHEMATICAL MODELS
METHANE
NUMERICAL DATA
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
SELF-CONSISTENT FIELD
THEORETICAL DATA
Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
THERMODYNAMICS
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Summary:The abstraction of a hydrogen atom from methane using gas-phase LiO, MgO, and AlO has been studied at the SCF, CASSCF, and multireference CI levels. All reactions are exothermic by 6-14 kcal/mol but with high barriers of 6-16 kcal/mol. This is in accord with the negligible reaction rate observed experimentally at 296 K for AlO + CH{sub 4}. Computed spectroscopic parameters for AlOH are also given.
ISSN:0022-3654
1541-5740
DOI:10.1021/j100161a046