Theoretical study of the structure and ring inversion in trimethylene sulphone
β Scribed by Jose L. Alonso; J.C. Lopez
- Book ID
- 119117313
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 513 KB
- Volume
- 183
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The structure and inversIon bamer of PL13 has been studied using ab uutlo SCI-CI calculations The Inversion potential is very flat, showmg a mirumum at a bond angle of = 102" and a bamer of =2 2 kcal/mole. The effects of basis set on the calculated bamer are dscussed. \* Ref. [l] includes references
The barrier to inversion in NF$ has been studied using ab initio molecular-orbital theory including geometry optimization at the correlation energy level. The barrier is predicted to be 12.6 kcal mol-'. Comparison is made to previous theoretical and experimental results.