Calculation of the inversion barriers of CF3 and NF3+
โ Scribed by Claude Pouchan; Marc Papailhou
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 409 KB
- Volume
- 133
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The tnverslon barner of AsF3 has been calculated usmg SCF theory wth a moderately large basu set of Slater type orbltals, mcIudmg poIarlzation functions on the central atom. The caIcu!ated barner is = 1 I2 kcal/mole. The highest occupied molecular orbnal m planar AsF3 IS shown to have A; symmetry, r
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 inversion barriers and proton affinities for trimethyl-and triphenyl-phosphine have been calculated using large basis set single-determinant ab initio calculations. The estimated inversion barrier for trimetbylphosphine was calculated to be 47.5 kcal/ mol, while the corresponding barrier in trip