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Thermal decomposition pathways of ethane

โœ Scribed by Mark S. Gordon; Thanh N. Truong; John A. Pople

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
339 KB
Volume
130
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The alternate thermal decomposition pathways for ethane in its ground state have been investigated, using ab initio electronic structure calculations. Single-point energies were obtained at the full MP4/6-3 11 G** level, using 6-3 lG* geometries for reactant, products, and transition states. The thermodynamically favored products are ethylene and molecular hydrogen, but a very large barrier (130 kcal/mol) is found for the direct 1,2-elimination of hydrogen. When calculated barriers are taken into account, the lowest-energy process is the homolytic cleavage of the C-C bond to form two methyl radicals.

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