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Comparison of AM1 and PM3 semiempirical to ab initio methods in the study of Diels-Alder reactions of butadiene and cyclopentadiene with cyanoethylenes

✍ Scribed by Branko S. Jursic; Zoran Zdravkovski


Book ID
113258483
Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
670 KB
Volume
309
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES


Ab initio and semiempirical calculations
✍ Tietze, Lutz F. ;Fennen, Jens ;Geißler, Holger ;Schulz, Gerhard ;Anders, Ernst πŸ“‚ Article πŸ“… 1995 πŸ› John Wiley and Sons 🌐 English βš– 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