[Published online Journal of Computer Chemistry, Japan Vol.24, 92-94, by J-STAGE]
<Title:> 知識グラフに対する力学シミュレーションによるoxaza[7]dehydrohelicene誘導体の円偏光発光特性分析
<Author(s):> 菅波 祐介, 藤波 美起登, SALEM Mohamed S. H., 滝澤 忍, 中井 浩巳
<Corresponding author E-Mill:> nakai(at)waseda.jp
<Abstract:> Circularly polarized luminescence (CPL) is the optical property of chiral molecules with promising applications in photonic devices. Oxaza[7]dehydrohelicene derivatives have attracted attention as potential high-performance CPL materials. However, strategies for designing high-performance derivatives remain unclear due to the complexity of excited-state characteristics. A knowledge graph (KG) is a framework that represents data in a graph-based structure and is applied for interpretable reasoning and visualization of relationships within data. In this study, we constructed a KG of oxaza[7]dehydrohelicene derivatives using quantum chemical calculations and conducted mechanics simulations to visualize and analyze the relationship between substituents and CPL properties.
<Keywords:> Circularly polarized luminescence, Knowledge graph, Molecular design, Quantum chemistry, Dissymmetry factor
<URL:> https://www.jstage.jst.go.jp/article/jccj/24/3/24_2025-0018/_article/-char/ja/
<Title:> 知識グラフに対する力学シミュレーションによるoxaza[7]dehydrohelicene誘導体の円偏光発光特性分析
<Author(s):> 菅波 祐介, 藤波 美起登, SALEM Mohamed S. H., 滝澤 忍, 中井 浩巳
<Corresponding author E-Mill:> nakai(at)waseda.jp
<Abstract:> Circularly polarized luminescence (CPL) is the optical property of chiral molecules with promising applications in photonic devices. Oxaza[7]dehydrohelicene derivatives have attracted attention as potential high-performance CPL materials. However, strategies for designing high-performance derivatives remain unclear due to the complexity of excited-state characteristics. A knowledge graph (KG) is a framework that represents data in a graph-based structure and is applied for interpretable reasoning and visualization of relationships within data. In this study, we constructed a KG of oxaza[7]dehydrohelicene derivatives using quantum chemical calculations and conducted mechanics simulations to visualize and analyze the relationship between substituents and CPL properties.
<Keywords:> Circularly polarized luminescence, Knowledge graph, Molecular design, Quantum chemistry, Dissymmetry factor
<URL:> https://www.jstage.jst.go.jp/article/jccj/24/3/24_2025-0018/_article/-char/ja/
