A molecular mechanics calculation of conformational energies and barrier heights in haloalkanes
โ Scribed by Raymond J. Abraham; Reidar Stolevik
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 501 KB
- Volume
- 77
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
The structures and relative energies for the basic conformations of silacyclohexane 1 have been calculated using HF, RI-MP2, RI-DFT and MM3 methods. All methods predict the chair form to be the dominant conformation and all of them predict structures which are in good agreement with experimental dat
## Abstract The calculated result obtained with MM2(87) for the rotation of the isopropyl group in 3โmethylโ1โbutene is not in agreement with experimental data. In order to reparametrize the C~__sp__~2โC~__sp__~3โC~__sp__~โC~__sp__~3 torsional angle, 3โmethylโ1โbutene and 1โbutene have been studied