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Why does tetrafluoroethylene not undergo Diels-Alder reaction with 1,3-butadiene? An ab initio investigation

✍ Scribed by Getty, Stephen J.; Borden, Weston Thatcher

Book ID
127392251
Publisher
American Chemical Society
Year
1991
Tongue
English
Weight
325 KB
Volume
113
Category
Article
ISSN
0002-7863

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Ab initio and semiempirical calculations
Ab initio and semiempirical calculations of the hetero-Diels-Alder reaction of 1-aza-1,3-butadiene with ethene
✍ Tietze, Lutz F. ;Fennen, Jens ;Geißler, Holger ;Schulz, Gerhard ;Anders, Ernst 📂 Article 📅 1995 🏛 John Wiley and Sons 🌐 English ⚖ 628 KB

## 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