Analysis on Circularly Polarized Luminescence Properties of Oxaza[7]dehydrohelicene Derivatives Using Knowledge Graph and Mechanics Simulations

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.