Ab initio MP2/6-31G\*\* calculations render the same mechanism for the gasphase addition of HF and HC1 to ethylene in contrast with previous HF/3-21G calculations. The leading interaction is in both cases the electrophilic attachment of the hydrogen atom in the hydrogen halide to a carbon atom in et
Theoretical study of the gas-phase addition of HF and HCl to ethylene: analysis of the catalytic action of a second hydrogen halide molecule
✍ Scribed by M.I. Menéndez; J.A. Sordo; T.L. Sordo
- Book ID
- 114142072
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 378 KB
- Volume
- 371
- Category
- Article
- ISSN
- 0166-1280
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📜 SIMILAR VOLUMES
The addition of HCl and (HC1)2 to ethylene is theoretically studied by means of a b initio SCF techniques using the 3-21G basis set. A statistical thermodynamics analysis is also carried out. When a comparison is made with the HF and (HF)2 additions to ethylene, the general fact of the catalytic act
Semiempirical AM1, MNDO-PM3, and MNDO/M, as well as ab initio Hartree-Fock and Moller-Plesset calculations using the 4-31G, 6-31G(d,p), and 6-31 +G(d,p) basis sets have been done on the water-assisted addition of water to formaldehyde. Ab initio methods predict a reduction of 30% of the bimolecular