Transition Regions in the Cope Rearrangement of 1,5-Hexadiene and Its Cyano Derivatives
β Scribed by Staroverov, Viktor N.; Davidson, Ernest R.
- Book ID
- 127376915
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 165 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
The reaction mechanisms via the transition states of a loose chair, a loose boat, and a Dewar type for the Cope rearrangement of 1,5-hexadiene have been studied by a CiLC-IRC analysis on the basis of a complete active space self-consistent field (CASSCF) molecular orbital (MO) method. The CiLC-IRC a
## Abstract A novel interpretation of the chameleonic and centauric models for the Cope rearrangements of 1,5βhexadiene (A) and different cyano derivatives (B: 2,5βdicyano, C: 1,3,4,6βtetracyano, and D: 1,3,5βtricyano) is presented by using the topological analysis of the electron localization func