4b~~oorb~~calcuLuonsonrhe~dlUonof~ound(?-~)stnreCHto~oundsrateC=H~ hasebeen cz.?edaufwzLhm the unrestricted Hartree-Fock framework (m&m al STO4G basis set) 4nalysls of the potential energy hypersurfxes shows that the as) mmetnc reaction path has no actwatlon energy while the symmetnc, least motion a
An ab initio molecular orbital study on the addition reaction of triplet nitrene to ethylene
β Scribed by W. Joseph Haines; Imre G. Csizmadia
- Publisher
- Springer
- Year
- 1973
- Tongue
- English
- Weight
- 258 KB
- Volume
- 31
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
Ab ioitio SCF MO ulculahons have been performed,for the reactants, products and reaction complex in the title rewtion. The infiuence of diffke and polarization basis functions in determining the presence of a reaction barrier was investigated. No barrier to the fonvard or reverse reactions was found
The molecular mechanism for the gas-phase addition of Ε½ . Ε½ . organomagnesium reagents: CH MgCl, 2CH MgCl, CH Mg, and CH Mg plus 3 3 3 2 3 2 Cl Mg, to 2-hydroxypropanal as a model of chiral β£-alkoxy carbonyl compounds is 2 investigated at the 6-31G\* basis-set level of calculation. An extensive exp