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
AB initio calculations on the equilibruim geometry and rotation barriers in biphenyl
✍ Scribed by Jan Almlöf
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 375 KB
- Volume
- 6
- Category
- Article
- ISSN
- 0301-0104
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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
## Abstract The Raman (3500‐20 cm^−1^) and infrared (3500‐50 cm^−1^) spectra of gaseous and solid 2‐fluoropropane, (CH~3~)~2~CFH, the corresponding trideuterated molecule, (CH~3~)(CD~3~)CFH, and heptadeuterated species, (CD~3~)~2~CFD, were recorded. Additionally, the Raman spectra of the pure liqui