Comment on "Internal rotation in conjugated molecules: substituted ethylenes and benzenes"
β Scribed by Meier, Robert J.
- Book ID
- 111887899
- Publisher
- American Chemical Society
- Year
- 1993
- Tongue
- English
- Weight
- 185 KB
- Volume
- 97
- Category
- Article
- ISSN
- 0022-3654
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π SIMILAR VOLUMES
Calculations of the barrier and associated one-dimensional torsional potential are reported for internal rotation of the nitro group in nitroethylene and nitrobenzene. In these conjugated molecules, inclusion of electron correlation is shown to be necessary for reliable barrier predictions, in contr
## Abstract The effect of __KΓ©kulΓ©__ representation and hybrid function of Oβatoms in the PCILOβCNDO framework of conformation and internal rotation in monoβsub stituted benzenes PhβX (Xο£ΎNH~2~, OH, OCH~3~, CH~3~, CHO, NO~2~) is studied. Three variational criteria for the choice of the appropriate t