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Digitale Medien

Theoretical study of pyrazole elimination of N-alkyl pyrazoles (1989)

Perez, Jorge D. ; Phagouapé, Leonardo M. ; Davico, Gustavo E.

Chichester : Wiley-Blackwell

Journal of Physical Organic Chemistry 2 (1989), S. 225-231

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Details

ISSN: 0894-3230

Schlagwort(e): Organic Chemistry ; Physical Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Physik

Notizen: The gas-phase pyrazole elimination of N-alkyl pyrazoles has been studied using MNDO semi-empirical molecular orbital (MO) theory with complete geometry optimization of all stationary points. We found that the activation energies (Ea) of the concerted processes are around 80 kcal/mol, 25 Kcal/mol higher than experimental values. But the differences in Ea between compounds with different substituents are in good agreement with the experimental ones.

Zusätzliches Material: 4 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/poc.610020305

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