[Analysis Case] Evaluation of Electrochemical Properties of Azobenzenes through Quantum Chemical Calculations

Prediction and evaluation of the redox properties and electronic states of organic compounds used in batteries and other applications.

Aromatic azo compounds with reduction activity are attracting attention as low-environmental-impact next-generation organic active materials that can replace the currently dominant metal active materials in alkaline ion batteries and redox flow batteries. Evaluating battery performance is useful through the examination of the electronic structure and redox properties of materials using simulations in addition to experiments. This document presents examples of quantum chemical calculations of the reduction potential of azobenzene and its carboxylic acid derivative salts, as well as molecular orbital calculations. In this way, the electrochemical properties of materials can be estimated through simulations. Measurement methods: Computational science, AI, data analysis Product field: Secondary batteries Analysis purpose: Evaluation of chemical bonding states "For more details, please download the document or contact us."

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