Ab initio MO calculations of the internal rotational potential in thiophenol
β Scribed by Glenn H. Penner
- Book ID
- 119117132
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 132 KB
- Volume
- 168
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract Calculations at the STOβ3G and 4β31G levels have been carried out on propylamine and ethylmethylamine, using geometries determined by molecular mechanics by allowing complete molecular relaxation in all degrees of freedom except for torsion about the central bond, and at 30Β° increments
The nature of the rotational barrier in substituted phosphoranes has been investigated by ab initio calculations of P&NH2 using gaussian expansions of Slater orbitals. The conformation with the amino group's lone pair lying in the equatorial plane of the phosphorsne system was favored by 2 1.0 kcall
The heights of the rotational barn-ers of the diselenide bridge in dimethyl diselenide have been calculated at the Hartree-Fock level with the 3-21G basis set. The minimum in the rotational potential energy function occurs at a torsional angle of 85.64". The bam'ers were determined by complete geome