Antioxidant Properties of Lapachol and Its Derivatives and Their Ability to Chelate Iron (II) Cation: DFT and QTAIM Studies.

The elucidation of the complexation of lapachol and its derivatives to Fe cation has been done using the density functional theory (DFT). This complexation has been limited to bidentate and tridentate to Fe cation. Geometry optimizations have been implemented in gas and solution phase (water, acetonitrile, chlorobenzene, benzene, and toluene) for ligands at B3LYP/6-311++G (d,p) level of theory using B3LYP/6-31+G(d,p) optimized data as starting point.