The Cα?C internal rotation in α-alkyl substituted carbonyls and thiocarbonyls: CH(CH3)2C(X)YH (X,Y O or S) |
| |
Authors: | J J C Teixeira-Dias R Fausto L A E Batista de Carvalho |
| |
Abstract: | The Cα? C internal rotation in 2-methylpropionic, 2-methylthiopropionic (thiol and thion forms) and 2-methyldithiopropionic 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 α-methyl substituents and the C(?X)Y (X, Y? O or S) fragment are also discussed. |
| |
Keywords: | |
|
|