Exploring Anthraquinone's Electronic Properties via DFT

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This research explores the bioactivity of Anthraquinone in Rheum australe, employing DFT methodologies to address key research questions. It details the optimised molecular structure and electronic properties, including a HOMO–LUMO gap of 4.205 eV, while discussing reactivity and stability. The study also acknowledges limitations such as DFT constraints and solvent effects, validating findings through experimental methods. Future research directions and applications are highlighted,...