Concerted dihydrogen exchange between ethane and ethylene. SCF and FORS calculations of the barrier

Journal Article · Fri Jan 01 04:00:00 UTC 1982 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00368a006· OSTI ID:5593600

Feller, D F; Schmidt, M W; Ruedenberg, K

The concerted dihydrogen exchange reaction between eclipsed ethane and ethylene yielding ethylene and ethane is ''symmetry allowed''. Nonetheless, on the basis of SCF and full optimized reaction space (FORS) MCSCF calculations, a reaction barrier of about 71 kcal/mol is predicted. The electronic rearrangements and the origin of the barrier are analyzed.

• Research Organization: Iowa State Univ., Ames
• OSTI ID: 5593600
• Journal Information: J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 104:4; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
ACTIVATION ENERGY
ALKANES
ALKENES
CHEMICAL REACTION KINETICS
COMPUTER CALCULATIONS
DATA
ELECTRONIC STRUCTURE
ENERGY
ENERGY-LEVEL TRANSITIONS
ETHANE
ETHYLENE
HYDROCARBONS
HYDROGEN TRANSFER
INFORMATION
KINETICS
NUMERICAL DATA
ORGANIC COMPOUNDS
REACTION KINETICS
SYMMETRY
THEORETICAL DATA