Molecular Modelling and Simulations of Light-Harvesting Decanuclear Ru-Based Dendrimers for Artificial Photosynthesis.

ABSTRACT: The structure of a decanuclear photo- and redox-active dendrimer based on Ru(II) polypyridine subunits, suitable as a light-harvesting multicomponent species for artificial photosynthesis, has been investigated by means of computer modelling. The compound has the general formula [Ru{(μ-dpp)Ru[(μ-dpp)Ru(bpy)₂ ]₂ }₃ ](PF₆ )₂₀ (Ru10; bpy=2,2'-bipyridine; dpp=2,3-bis(2'-pyridyl)pyrazine). The stability of possible isomers of each monomer was investigated by performing classical molecular dynamics (MD) and quantum mechanics (QM) simulations on each monomer and comparing the results. The number of stable isomers is reduced to 36 with a prevalence of MER isomerism in the central core, as previously observed by NMR experiments. The simulations

SUBMITTER: Rogati GMA 

PROVIDER: S-EPMC9299829 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature