Published January 1, 1982
| Version v1
Journal article
Theoretical study of electrophilic addition: O(3P)+C2H4
- 1. National Resource of Computation in Chemistry, Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
Description
Ab initio Hartee--Fock (HF) and multiconfiguration Hartee--Fock (MCHF) calculations have been carried out to characterize the reactants, transition state, and products of the electrophilic addition of O(3P) to the π bond of ethylene. The results show that the diradical product CH2CH2O is stable with respect to the reactants. The transition state has C/sub s/ symmetry, not C/sub 2v/, with the oxygen atom localized on one of the two double-bond C atoms
Additional details
Publishing Information
- Journal Title
- J. Chem. Phys.
- Journal Volume
- 76
- Journal Issue
- 1
- Series
- J. Chem. Phys.
- Journal Page Range
- 481-487
- ISSN
- 0021-9606
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 13667964
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- CHEMICAL REACTIONS; CONFIGURATION INTERACTION; ETHYLENE; HARTREE-FOCK METHOD; MOLECULAR STRUCTURE; OXYGEN
- Descriptors DEC
- ALKENES; ELEMENTS; HYDROCARBONS; NONMETALS; ORGANIC COMPOUNDS