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

作者：Cervantes Navarro Francisco; Glossman Mitnik Daniel^*

来源：Journal of Theoretical and Computational Chemistry, 2013, 12(3): 1350013.

DOI：10.1142/S0219633613500132

• Indigo
• local reactivity
• Delta f(r)
• substituent effects
• DFT

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.

• 出版日期2013-5