Size and shape assessment of organometallic gold(I) metallodendrimers through PGSE-NMR and molecular dynamics simulations

► Perhalophenyl gold(I) organometallic metallodendrimers as models for size and shape assessment studies. ► Pulsed field gradient spin echo 1H NMR experiments for determination of the hydrodynamic radii of metallodendritic species. ► Molecular dynamics simulations allow the estimation of the radii of gyration of dendrimers and metallodendrimers. ► The conformational flexibility of dendrimers and metallodendrimers can be studied through molecular dynamics.