Reactivity indexes of antioxidant molecules from Psorospermum febrifugum

Density functional theory (DFT) analysis was carried out to explore the antioxidant properties of some flavonoids and fatty acids previously isolated from Psorospermum febrifugum spach. The geometry optimization chemical structures done following B3LYP method 6-311+G (d, p) basis set. DFT methods are fast reliable theoretical models used for evaluating reactivity electronic compounds. Reactivity indexes such as ionization potential energy (IP), hardness (η), electrophilicity index (w), (μ), electron acceptor (ԝ+), donor (ԝ-) which indispensable tools explaining stability molecules were evaluated. results gap showed a decreasing trend in studied compounds order Stearic acid>palmitic acid>Xanthone>Flavan with values 6.458>6.013>4.236>3.042, indicating that flavan is most reactive antioxidants while acid least by interpretation, acids, palmitic better than flavonoids.