A dipole moment study of the structures of some ketene acetals
✍ Scribed by E. Taskinen; V.-M. Mukkala; M.-L. Pentikäinen
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- French
- Weight
- 194 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0040-4020
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The two structures of azulene with Clv and C, symmetry, their energy difference and their dipole moments have been investigated via ab initio quantum mechanics. Self-consistent-field (SCF) theory was used in conjunction with various basis sets up to TZP+f quality. The SCF method fails to predict the
## Abstract Theoretical calculations at the DFT level indicate that the reaction of a nitrone with a silyl ketene acetal proceeds, contrary to previous suggestions, through a classical 1,3‐dipolar cycloaddition, followed by a silyl group transfer step to give the open‐chain product. Introduction of
A globally accurate electric dipole moment function (EDMF) is computed for the SiO molecule using large one-particle basis sets and an extensive treatment of electron correlation. A small translation of the EDMF brings the computed dipole moments for u=O-3 into good agreement with the highly accurat