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Computational studies on 3-Aza-Cope rearrangements: protonation-induced switch of mechanism in the reaction of Vinylpropargylamine

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2002

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Rauhut, Guntram

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Chemistry - A European Journal. 2002, 8(3), pp. 641-649. ISSN 0947-6539. Available under: doi: 10.1002/1521-3765(20020201)8:3<641::AID-CHEM641>3.0.CO;2-X

Zusammenfassung

The 3-aza-Cope rearrangements of 3-azoniahexa-1,5-diene (1), 3-azoniahex-1-ene-5-yne (3), and 3-azahex-1-ene-5-yne (5) were investigated up to the coupled-cluster level, CCSD(T), by using a valence triple-ζ basis set. Activation barriers and geometrical parameters of the transition states are provided. Conformational studies were performed for all reactants and products of the reactions. Solvent effects were estimated from self-consistent reaction field calculations. In contrast to the other two species, the Cope rearrangement of 5 was found to proceed by a stepwise mechanism.

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540 Chemie

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ab initio calculations, conformation analysis, Cope rearrangement, reactive intermediates, solvent effects

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ISO 690WINTER, Rainer F., Guntram RAUHUT, 2002. Computational studies on 3-Aza-Cope rearrangements: protonation-induced switch of mechanism in the reaction of Vinylpropargylamine. In: Chemistry - A European Journal. 2002, 8(3), pp. 641-649. ISSN 0947-6539. Available under: doi: 10.1002/1521-3765(20020201)8:3<641::AID-CHEM641>3.0.CO;2-X
BibTex
@article{Winter2002Compu-13812,
  year={2002},
  doi={10.1002/1521-3765(20020201)8:3<641::AID-CHEM641>3.0.CO;2-X},
  title={Computational studies on 3-Aza-Cope rearrangements: protonation-induced switch of mechanism in the reaction of Vinylpropargylamine},
  number={3},
  volume={8},
  issn={0947-6539},
  journal={Chemistry - A European Journal},
  pages={641--649},
  author={Winter, Rainer F. and Rauhut, Guntram}
}
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