Minimal basis set non-empiricral SCF LCAO MO calculations on cyclooctatetiaene I, its &anion11 and its bicyclic valence tautomer III kad to i: ring inversion barrier of 17.8 kiral/mde for the ptient molecu!+ a phnar D,h structure for the dianion, and an energy difference of 3.9 kuijmok: bchveen I an
Intramolecular rearrangements in trifluorophosphorane. An ab initio LCAO-MO-SCF study
โ Scribed by Strich, Alain
- Book ID
- 126153590
- Publisher
- American Chemical Society
- Year
- 1978
- Tongue
- English
- Weight
- 748 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0020-1669
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
## A comparison of the electronic structures of the molecules OPFs and SPFs is performed within the framework of an ab initio SCF LCAO MO study. In complete agreement with the empirical assumptions provided by previous magneto-optical experiments, the (P-S) bond in SPFs is weaker, endowed with a h
Ab initio SCF LCAO hi0 calculations for the [ HzO.. Cl]complex have been performed. The energy of the linear hydrogen bond has been found to be.lower than the energy of the bifurcated one. The difference of the energies is about 3 kcai/mole. The calculated equilibrium distance between the oxygen and