## Abstract The transition structures of the hetero‐Diels‐Alder reaction of (__E__)‐ and (__Z__)‐1‐aza‐1,3‐butadiene (8 and 11) were studied by means of ab initio (UHF/6‐31+G\* and RHF/6‐31+G\*) and semiempirical (AM1, PM3) methods. The energy surface of the title reaction was calculated with AM1/C
The Diels–Alder Reaction of Ethene and 1,3-Butadiene: An Extended Multireference ab initio Investigation
✍ Scribed by Hans Lischka; Elizete Ventura; Michal Dallos
- Publisher
- John Wiley and Sons
- Year
- 2004
- Tongue
- English
- Weight
- 243 KB
- Volume
- 5
- Category
- Article
- ISSN
- 1439-4235
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📜 SIMILAR VOLUMES
All four possible Diels᎐Alder reactions between 2 H-phosphole and phosphaethene were examined at various theoretical levels, including HF, Ž . MP4SDQ, CCSD T , and CASSCF. MP2r6-31G\* geometry optimizations could not be employed since the potential energy surface is qualitatively incorrect at this l
Hetero Diels-Alder reactions, intramolecular / High-pressure reactions / Diastereoselectivity / Pyrans / 1 -Oxa-l,3-butadiens / Isoxazolones The intramolecular hetero Diels-Alder reaction of the benzylidene-isoxazolone 3 giving the adducts 4 and 5 is studied in dichlormethane under high pressure up