Study of inter- and intramolecular interactions in functional poly(hydroxycarbosilane) dendrimers by molecular modeling

The methods of molecular modeling were applied to study the association dynamics of two poly(hydroxycarbosilane) dendrimer macromolecules. To determine the character of the inter- and intramolecular interactions, the spectrum of different states and the dynamics of transitions between them were analyzed for the functional hydroxy groups exhibiting a specific interaction of the hydrogen-bonding type, The "shape elasticity" effect is observed for the interacting dendrimers. It is established that the associate of two dendrimers has a nearly spherical shape and no interpenetration of the two structures takes place over the whole period of the experiment. It is concluded that the intermolecular interactions responsible for the energetics and association dynamics of dendrimers have the nonspecific character.