Crystalline adducts of the lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling

Abstract

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.