Ab initio and semiempirical calculations
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Tietze, Lutz F. ;Fennen, Jens ;GeiΓler, Holger ;Schulz, Gerhard ;Anders, Ernst
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Article
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1995
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John Wiley and Sons
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English
β 628 KB
## Abstract The transition structures of the heteroβDielsβAlder reaction of (__E__)β and (__Z__)β1βazaβ1,3βbutadiene (8 and 11) were studied by means of ab initio (UHF/6β31+G\* and RHF/6β31+G\*) and semiempirical (AM1, PM3) methods. The energy surface of the title reaction was calculated with AM1/C