关键词: 计算化学, 有机结构分析, 多环芳烃, 密度泛函理论

Abstract: Organic structure analysis plays a crucial role in the curriculum of undergraduate and postgraduate chemistry-related programs. Traditional teaching methods in this field primarily focus on fundamental theories and the application of classical spectroscopic techniques, often neglecting the incorporation of cutting-edge scientific research and technological advancements. These conventional approaches present certain limitations when applied to complex molecular systems, particularly in their dependence on high-purity experimental samples, difficulties in interpreting complex spectral signals, and the associated lengthy experimental durations and high costs. Computational chemistry, utilizing methodologies such as density functional theory (DFT), provides theoretical predictions of organic molecular structures, properties, and reaction mechanisms. This approach aids in the elucidation of molecular structures and the prediction of reactivity, thereby offering theoretical guidance for subsequent experimental designs and reducing experimental uncertainty. This study illustrates the application of computational chemistry in organic structure analysis through a comprehensive investigation of propeller-shaped hexabenzotriphenylene (HBTP), demonstrating the integration of computational chemistry with experimental structural analysis and its implementation in educational contexts.

Key words: Computational chemistry, Organic structure analysis, Polycyclic aromatic hydrocarbons, Density functional theory