Analysis on Circularly Polarized Luminescence Properties of Oxaza7dehydrohelicene Derivatives Using Knowledge Graph and Mechanics Simulations

Circularly polarized luminescence (CPL) is the optical property of chiral molecules with promising applications in photonic devices. Oxaza7dehydrohelicene 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 oxaza7dehydrohelicene derivatives using quantum chemical calculations and conducted mechanics simulations to visualize and analyze the relationship between substituents and CPL properties.