Flexibility and Coordination of M4, M9, and M19 Metal Clusters in Styrene-Divinylbenzene Copolymer in the Absence of Solvent

The work is aimed at studying the adsorption of the metal clusters in styrene-divinylbenzene copolymers. The changes in the conformation flexibility of the polymer network in the area of the metal cluster adsorption were studied depending on the temperature in the absence of a solvent. For the first time, the conformational mobility of polymer network in the temperature range of 25-300 °C was calculated for M4, M9, M19 clusters of Pd, Ru, and Ni, based on density functional theory and molecular dynamics methods. The conformational mobility of styrene-divinylbenzene copolymer was found to be strongly limited in the area of cluster adsorption independent of the temperature. The cluster migration in the copolymer network was proved to be impossible in the absence of the solvent in the indicated temperature range.