Comparative ab initio study of (CH3)2CHX (X = F, Cl) and (CH3)2CX2-type molecules (X = H, F, Cl)
✍ Scribed by Michael Meyer
- Book ID
- 113257776
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 622 KB
- Volume
- 257
- Category
- Article
- ISSN
- 0166-1280
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Ab initio SCF and MP2 methods have been used to calculate the geometries and relative energies of both planar and nonplanar rotamers of several nitrates with a DZP basis set. The planar arrangement of atoms is found to be the lower energy configuration in all cases. The interconversion between rotam
## Abstract The energetics of the stationary points of the gas‐phase reactions CH~3~X+F^−^→CH~3~F+X^−^ (X=F, Cl, CN, OH, SH, NH~2~ and PH~2~) have been definitively computed using focal point analyses. These analyses entailed extrapolation to the one‐particle limit for the Hartree–Fock and MP2 ener