Prediction of Visible Spectrum of Organic Colorant by Quantum Chemical Calculations

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  • NODA Tomoyuki
    Simulation & Analysis Dept. 22, R&D Headquarters, Canon, Inc.

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  • 量子化学計算による有機色材の可視スペクトルの予測
  • リョウシ カガク ケイサン ニ ヨル ユウキ シキザイ ノ カシ スペクトル ノ ヨソク

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Abstract

<p>In this review, accurate prediction methods on color characteristics of organic colorants by quantum chemical calculation are presented.</p><p>The feature of Time-Dependent Density Functional Theory (TD-DFT) which is the most widely-used theoretical approach is compared to other quantum chemical methods. We show the computation conditions (density functionals, basis sets, and solvent effects) to provide accurate results for several type of colorants and quantum chemical properties. We also show how to select calculation conditions to provide accurate results in reference to the benchmark. Finally, important points when introducing quantum chemical calculation software are discussed.</p>

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