The CαC internal rotation in α-alkyl substituted carbonyls and thiocarbonyls: CH(CH3)2C(X)YH (X, Y O or S)
✍ Scribed by J. J. C. Teixeira-Dias; R. Fausto; L. A. E. Batista de Carvalho
- Publisher
- John Wiley and Sons
- Year
- 1991
- Tongue
- English
- Weight
- 946 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
The C, -C internal rotation in 2-methylpropionic, 2-methylthiopropionic (thiol and thion forms) and 2methyldithiopropionic acids was studied by the ab initio SCF-MO method using 3-21G and 3-21G + d(0.65S) basis sets. Energies and structures of several conformations of these molecules, determined by gradient geometry refinement, are reported and used to assess the effects of oxygen-by-sulphur substitution on molecular properties. The nature and relative importance of intramolecular interactions involving both the 0-methyl substituents and the C(=X)Y (X, Y= 0 or S) fragment are also discussed.