Electronic structure and absorption spectra of phenol and the corresponding phenoxyl radical and the cation and anion
β Scribed by L. S. Degtyarev; L. F. Protopopova; V. D. Pokhodenko
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1983
- Tongue
- English
- Weight
- 413 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0022-4766
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The planar cis conformer is calculated as lowest in energy but the trans is sufficiently close that both species may be present at room temperature. The difference in the peak absorption energy for the strong 1 'A'+2 'A' transition is calculated to be sufflciently large between the conformers to dis
## Abstract Gaussian orbital LCAO MO calculations are reported for pyrazine in its ground and first excited triplet state, together with calculations on its anion and cation. Energies, population analysis indices, and oneβelectron properties are compared across the series in order to investigate th