Exploring the self-assembly of dumbbell-shaped polyoxometalate hybrids, from molecular building units to nanostructured soft materials.

ABSTRACT: The formation of hierarchical nanostructures using preformed dumbbell-like species made of covalent organic-inorganic polyoxometalate (POM)-based hybrids is herein described. In this system, the presence of charged subunits (POM, metal linkers, and counter ions) in the complex molecular architecture can drive their aggregation, which results from a competition between the solvation energy of the discrete species and intermolecular electrostatic interactions. We show that the nature of the POM and the charge of the metal linker are key parameters for the hierarchical nanoorganization. The experimental findings were corroborated with a computational investigation combining DFT and molecular dynamics simulation methods, which outlines the importance of solvation of the counter ion and POM/cou

SUBMITTER: Centellas MS 

PROVIDER: S-EPMC8162291 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature