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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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ISSN: 0894-3230

Keywords: Organic Chemistry ; Physical Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Physics

Notes: 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.

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

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

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