Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine.

ABSTRACT: The development of efficient artificial leaves relies on the subtle combination of molecular assemblies able to absorb sunlight, converting light energy into electrochemical potential energy and finally transducing it into accessible chemical energy. The electronic design of these charge transfer molecular machines is crucial to build a complex supramolecular architecture for the light energy conversion. Here, we present an ab initio simulation of the whole decay pathways of a recently proposed artificial molecular reaction center. A complete structural and energetic characterization has been carried out with methods based on density functional theory, its time-dependent version, and a broken-symmetry approach. On the basis of our findings we provide a revision of the pathway only i

SUBMITTER: Raucci U 

PROVIDER: S-EPMC8016191 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature