A proposal for the prediction of the isomeric formation of N,N-di(2-acetylcyclopentyl) ethylenediamine
Por:
Ramírez-Galicia G., Martínez-Cienfuegos M., Rubio M., Fernández-G J.M., Enríquez R.
Publicada:
1 ene 2000
Resumen:
AM1 calculations were carried out to study the reaction mechanism required for obtaining N,N-di(2-acetylcyclopentyl) ethylenediamine. A proposal of the reaction mechanism showed that the decisive step of the reaction is the addition of the second molecule of 2-acetylcyclopentyl. Starting from this result, a mathematical model was tested by using the formation energy, the Boltzmann Distribution Law and the percentages of nucleophilic and electrophilic characters calculated with AM1 and PM3, and STO-3G, 3-21G(*) and 6-31G(*) basis. According to this model, the AM1 calculations predict the experimental results best. The populations of the products were also calculated, once having been obtained experimentally, with the levels AM1 and PM3 as the starting point; again, the calculations carried out with AM1 were found to predict the experimental results better than the PM3 method. (C) 2000 Elsevier Science B.V.
Filiaciones:
Ramírez-Galicia G.:
Instituto De Química, UNAM, Circuito Exterior Ciudad Universitaria, 04510, Mexico Distrito Federal, Mexico
Martínez-Cienfuegos M.:
Instituto De Química, UNAM, Circuito Exterior Ciudad Universitaria, 04510, Mexico Distrito Federal, Mexico
Rubio M.:
Instituto De Química, UNAM, Circuito Exterior Ciudad Universitaria, 04510, Mexico Distrito Federal, Mexico
Fernández-G J.M.:
Instituto De Química, UNAM, Circuito Exterior Ciudad Universitaria, 04510, Mexico Distrito Federal, Mexico
Enríquez R.:
Instituto De Química, UNAM, Circuito Exterior Ciudad Universitaria, 04510, Mexico Distrito Federal, Mexico
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