Molecular force field study concerning the host properties of carbosilane dendrimers

Abstract

AbstractThe effect of structural variations at the core of carbosilane dendrimers has been studied using Molecular Dynamics. Several derivatives of the parent dendrimer have been modeled and characterized with respect to the dimensions of the inner cavities which lie on the order of 5–15 Å. The “denseness” of the outer shell has been studied by calculating solvent accessible surfaces and excluded volumes as a function of the radius of the probe sphere. The higher generation dendrimers were found to possess dense outer shells with holes of the order of 2–3 Å. Dendron separation especially with respect to clefts in the molecule is discussed. It was found that in low generation carbosilane dendrimers the dendrons are clearly separated while at higher generations a substantial amount of interpenetration occurs. In addition, results are presented showing that carbosilane dendrimer surfaces are fractal only over a narrow range of length scales. In this range, the fractal dimensions of the surfaces are of the order of 2.1.