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Ab initio multireference study of Hetero-Diels-Alder reaction of buta-1,3-diene with alkyl glyoxylates

✍ Scribed by Borys Szefczyk; Tadeusz Andruniów; W. Andrzej Sokalski

Book ID
106239880
Publisher
Springer-Verlag
Year
2008
Tongue
English
Weight
250 KB
Volume
14
Category
Article
ISSN
1610-2940

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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