A density functional theory study of the reactivity descriptors and antioxidant behavior of Crocin

Density functional theory (DFT) approach with B3LYP/6-31G(d,p) level of theory have been used to obtain theoretical description about antioxidant behavior of Crocin. For the first time we indicated the chemically active sites by Fukui functions of the Crocin molecule. Calculated components of polarizability tensor illustrate that sugar moiety in Crocin molecule has a vital role in its chemical reactivity.