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

ABSTRACT: The elucidation of the complexation of lapachol and its derivatives to Fe²⁺ cation has been done using the density functional theory (DFT). This complexation has been limited to bidentate and tridentate to Fe²⁺ 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. But, the geometrical optimizations in solution phase of the 22 complexes analyzed of lapachol and its derivatives to Fe²⁺ cation were restricted to acetonitrile and benzene. The complexation energy and the metal ion affinity (MIA) have also been calculated using the B3LYP method. The results obtained indica

SUBMITTER: Pajoudoro DN 

PROVIDER: S-EPMC7150675 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature