Theoretical aspects of the inversion barriers in cyclotriphosphanes and related systems
โ Scribed by Wolfgang W. Schoeller
- Book ID
- 119116626
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 289 KB
- Volume
- 137
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
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.
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