Ab initio and semiempirical calculations of the hetero‐Diels‐Alder reaction of 1‐aza‐1,3‐butadiene with ethene | Zendy

Tietze Lutz F. | Zendy; Fennen Jens | Zendy; Geißler Holger | Zendy; Schulz Gerhard | Zendy; Anders Ernst | Zendy

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Ab initio and semiempirical calculations of the hetero‐Diels‐Alder reaction of 1‐aza‐1,3‐butadiene with ethene

Author(s) -

Tietze Lutz F.,

Fennen Jens,

Geißler Holger,

Schulz Gerhard,

Anders Ernst

Publication year - 1995

Publication title -

liebigs annalen

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.825

H-Index - 155

eISSN - 1099-0690

pISSN - 0947-3440

DOI - 10.1002/jlac.1995199509233

Subject(s) - chemistry , ab initio , computational chemistry , diels–alder reaction , 1,3 butadiene , transition state , ab initio quantum chemistry methods , potential energy surface , reaction mechanism , organic chemistry , molecule , catalysis

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/CI. Two competing reaction channels exist, a concerted and a two‐step path. All methods used show a preference for the two‐step mechanism in agreement with experimental observations.

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