Crystalline adducts of the lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling
Skelton, Jonathan M.
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Pallipurath, Anuradha; Skelton, Jonathan M. Delori, Amit; Duffy, Connor; Erxleben, Andrea; Jones, William (2015). Crystalline adducts of the lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling. CrystEngComm 17 (40), 7684-7692
Four new crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone) with 4,4'-bipyridine, 4-(2-pyridine-4-ethyl)pyridine, 1,3-di.4-pyridyl)propane and 2-hydroxy pyridine are reported. Adduct formation leads to colour shifts, which are characterised by UV/visible spectroscopy. Complementary quantum-chemical calculations are used to study the energetics of the adduct formation, and to gain insight into the origin of the observed colour changes.