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Updated: Jul 14, 2025

Author Spotlight: Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers
Published on: May 12, 2023
Full theoretical protocol for the design of metal-free organic electron donor-spacer-acceptor systems
Amílcar Duque-Prata1, Carlos Serpa1, Pedro J S B Caridade1
1CQC-IMS, Department of Chemistry, University of Coimbra, Rua Larga, 3004-545 Coimbra, Portugal. pedrojcaridade@uc.pt.
Abstract:
A user-friendly (time-dependent) density functional theory based algorithm is proposed to design new donor-spacer-acceptor systems for electron transfer reactions. This algorithm is focused on metal-free organic compounds, most of which contain aromatic or alkene moieties. The oxidation and reduction potentials are calculated, together with the excited-state energy difference including the zero-point energy and the structural properties required to calculate an electron transfer Gibbs free energy change. The proposed algorithm has been tested on well-known systems, while two new compounds are suggested for photoinduced intramolecular electron transfer reactions using this scheme. The methodology here presented is intended to be a tool for synthetic physical-chemists, allowing them to evaluate the properties of hypothetical systems before the synthesis, enabling the study of limitless combinations of donor-spacer-acceptor arrangements.
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