DENSITY FUNCTIONAL STUDY OF THE EFFECTS OF THE SUBSTITUENTS ON THE CHEMICAL REACTIVITY OF THE INDIGO MOLECULE

This theoretical work applied density functional theory (DFT) to study the ground state of the indigo molecule and the effects of substituents. B3LYP was employed with the 6-31G[d,p] basis set. The obtained energies were used to describe the local reactivity [Delta f(r)]. The effects of the substituents on the local reactivity were dependent on the molecular positions of the substituents.