Density Functional Theory Prediction of the Relative Energies and Isotope Effects for the Concerted and Stepwise Mechanisms of the Diels−Alder Reaction of Butadiene and Ethylene
✍ Scribed by Goldstein, E.; Beno, Brett; Houk, K. N.
- Book ID
- 111951835
- Publisher
- American Chemical Society
- Year
- 1996
- Tongue
- English
- Weight
- 249 KB
- Volume
- 118
- Category
- Article
- ISSN
- 0002-7863
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The mechanism of the Diels-Alder reaction has received much attention recently. ## 2-6 The question of whether formation, isomerization, or decomposition of Dielsdlder adducts occur via a one step 2,5 or a two step3'4'6 mechanism, has been asked most frequently. The use of the secondary adeuteriu
## Abstract The reactive bond orbital (RBO) method (Hirao, Chem Phys Lett 2007, 443, 141) is extended and applied to the Diels‐Alder reaction between 1,3‐butadiene and ethylene, with the aim of understanding the nature of their interaction. The roles of distortion, electrostatic, exchange, polariza