than the C-O bond length of CH O in the gas phase by 0.044 A at the 3 MP2raug-cc-pVDZ level of theory. The structure of the CH S y moiety in
Ab initio molecular orbital study of oxidative addition of H2 and CH4 to the RhCl(CO)(PH3)2 complex
β Scribed by Djamaladdin G. Musaev; Keiji Morokuma
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 991 KB
- Volume
- 504
- Category
- Article
- ISSN
- 0022-328X
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π SIMILAR VOLUMES
Optimized geometries and energies for 3,4-dihydro-1,2-dithiin Ε½ . Ε½ . Ε½ . Ε½ . 1 , 3,6-dihydro-1,2-dithiin 2 , 4H-1,3-dithiin 3 , and 2,3-dihydro-1,4-dithiin 4 were calculated using ab initio 6-31G U and MP2r6-31G U rr6-31G U methods. At the MP2r6-31G U rr6-31G U level, the half-chair conformer of 4
The structure and energetics of the C H ΠΈ I complex have been studied 6 6 2 1 1.55 eV difference between the vertical and adiabatic excitation energies of 4 AΠ and the dramatic geometry change in the CT state.
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