Dendrimers as functional materials. A molecular simulation study of poly(propylene) imine starburst molecules

Dendritic macromolecules are hyperbranched polymers that emanate from a central core, have a defined number of generations and functional end groups, and are synthesized in a stepwise process by a repetitive reaction sequence. This hyperbranched topology results in a unique series of physical and chemical properties exhibited by these molecules which, in turn, could be exploited in a number of diverse possible applications, such as nanoscale catalysis, micelle mimics, immune-diagnostic and NMR imaging agents, chemical sensors, molecular antennae, just to name a few. Nonetheless, if on one hand the synthesis procedure allows for control over parameters such as size, shape and reactivity (and hence, on final properties), on the other hand it really hampers the production of large quantities of these materials. Accordingly, their cost is still quite high and, therefore, the materials available for characterization is still rather limited. Since, however, their full application potentials (particularly in material science and engineering) will not be realized before the understanding of their physical properties is considerably more advanced, in this work we report the results obtained on structural details and related properties of several amine- and nitrile-terminated poly(propylene)imine dendrimer generations by computer simulation studies and discuss them in the light of(scarce) available experimental data.