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Substituted 1-hetero-3-aza-1,3-butadienes: dipole moments and related structural analysis

✍ Scribed by M. Hérail; F. Purseigle; M. Goli; D. Dubreuil; J.P. Pradère; A. Proutière


Book ID
107807537
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
667 KB
Volume
382
Category
Article
ISSN
0022-2860

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Ab initio and semiempirical calculations
✍ 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