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Gaurav Jadav

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Open access Aug 2026

Computational insights into Alizarin for toy applications using DFT calculations of photophysical properties and spectroscopic safety

Alizarin (1,2-Dihydroxyanthracene-9,10-Dione), a natural anthraquinone dye, was investigated via DFT and TD-DFT at the B3LYP/def2-SVP level for potential toy applications. The optimized structure confirmed that a planar π-conjugated system is essential for dye properties. Electronic structure calculations revealed a HO...

N. H. Vaosya, Rajveersinh Zala, Gaurav Jadav et al. · 1 citation

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