title: Quantitative evaluation of the catalytic activity of dendrimers with only one active center at the core: application to the nitroaldol (Henry) reaction.
abstract: One reference tertiary amine and three families of structurally related trialkylamines and dendrimers have been synthesized, characterized, and studied by molecular dynamics simulations. The catalytic activity of these amines in the nitroaldol (Henry) reaction between 2-nitroethanol and benzaldehyde has been measured by FT-IR spectroscopy. It is found that, in this kind of molecule with only one catalytic center at the core, the efficiency of the catalytic process decreases with the size and/or the degree of ramification of the dendrimer. According to these results, there is a linear departure from the behavior predicted by the hard sphere collision theory (HSCT) as the size of the dendrimer increases. Therefore, the behavior of structurally related dendrimers can be quantified in terms of their molecular weight and reagent accessible surfaces.
authors.affiliation: Kimika Fakultatea, Euskal Herriko Unibertsitatea, P.K. 1072, 20080 San Sebastian-Donostia, Spain.
authors.forename: Aizpea
authors.initials: A
authors.lastname: Zubia
authors.forename: Fernando P
authors.initials: FP
authors.lastname: Cossío
authors.forename: Iñaki
authors.initials: I
authors.lastname: Morao
authors.forename: Marina
authors.initials: M
authors.lastname: Rieumont
authors.forename: Xabier
authors.initials: X
authors.lastname: Lopez