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A reduction-oxidation reaction is commonly called a redox reaction. In a redox reaction, electrons are transferred from one species to another rather than being shared between or among atoms. The reducing agent or reductant is the species that loses electrons and gets oxidized in the process. The species that gains electrons and gets reduced in the process is the oxidizing agent or oxidant. Redox reactions are represented as two separate equations called half-reactions, where one equation...
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Toward robust electronic coupling predictions in redox-active TEMPO/TEMPO+ systems.

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Electronic coupling in TEMPO radical batteries is influenced by distance and orientation. This study compares computational methods to find the most accurate and cost-effective way to calculate these couplings for TEMPO systems.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Electrochemistry

Background:

  • Organic radical batteries utilize redox-active molecules like TEMPO.
  • Understanding electronic coupling is crucial for battery performance.
  • Accurate calculation of electronic coupling is computationally challenging.

Purpose of the Study:

  • To investigate electronic coupling in TEMPO and TEMPO+ redox pairs.
  • To compare various computational methods for calculating electronic coupling.
  • To identify the most cost-effective and accurate method for TEMPO systems.

Main Methods:

  • Classical molecular dynamics simulations.
  • Complete active space self-consistent field (CASSCF) with n-electron valence state perturbation theory (NEVPT2).
  • Time-dependent density functional theory (TD-DFT) and DFT-based frontier molecular orbital (FMO) methods.

Main Results:

  • Electronic coupling depends exponentially on distance and significantly on orientation.
  • Coupling values vary up to 0.2 eV with notable basis set dependency at short distances.
  • DFT-based FMO method shows limitations at short intermolecular distances due to orbital mixing.

Conclusions:

  • A comprehensive comparison of computational methods for electronic coupling in TEMPO systems was performed.
  • The study provides insights into the factors affecting electronic coupling (distance, orientation, basis set).
  • Identified the most cost-accurate method for calculating electronic couplings in TEMPO-TEMPO+ systems.