Theoretical conformational analysis of lewis adducts, VI. A semi-empirical approach on dimethylsulphoxide-boron trifluoride: An example of rock and roll internal motion
✍ Scribed by G. Robinet; J.-F. Labarre; C. Leibovici
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 275 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The preferred conformations and the electronic structure of (CH&SO.BFs are investigated within the framework of the CND0/2 approximation.
The two skew equivalent preferred forms C and C are symmetrical about the bisecting plane of the acute CSC angle. The rotational barrier between C and 6 is very low (0.45 kcal mole-') and corresponds to a conformation S in which the BFs group is twisted through 50" or so relatively to its position in the C conformation.
Thus, it appears that the rocking of the OBFs group around the (SO) bond from C to c is attended by a rolling of the BFs group around the (0.B) bond. For this reason, we suggest this peculiar conformational equilibrium be named the rock and roll internal motion.