Ab initio MO study of the internal rotation process in α-chlorinated picolines
✍ Scribed by Rois Benassi; Claudio Bertarini; Ferdinando Taddei
- Book ID
- 114142023
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 835 KB
- Volume
- 389
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Minimal basis se: SCF calculations have been carried out on 2-furancarboxaldehyde (furfural). The internal-rotation equilibrium in the vapour phase and in various solvents has been investigated with a satisfactory agreement with the experimental results.
Computational studies of the minimum energy pathway for internal rotation of a methyl group are often made by constraining one dihedral angle at a sequence of values and optimizing all other parameters. When this is done, the methyl group adopts an asymmetric configuration at intermediate values of