๐งช Beyond Empirical Trends: Unveiling the Secrets of Mono-Hydroxyflavone Derivatives Using Density Functional Theory-Based NMR Analysis ๐ฟ๐ง ๐ฌ Introduction: The Convergence of Nature and Quantum Chemistry ๐ผ➕๐งฎ In the realm of natural product chemistry, flavonoids occupy a special place ๐. These bioactive compounds—widely found in fruits, vegetables, tea, and medicinal herbs—have long captured the attention of scientists due to their antioxidant, anti-inflammatory, and anticancer properties ๐ฑ๐ช. Among them, mono-hydroxyflavone derivatives are of particular interest for their unique structural characteristics and promising pharmacological potential ๐✨. Yet, despite their popularity, the in-depth structural elucidation of these molecules remains a scientific challenge ๐งฉ. Traditional spectroscopic techniques such as NMR (Nuclear Magnetic Resonance) are highly useful, but when applied to structurally similar flavonoids, peak overlap, tautomerism, and conformational diversity ...