Theoretical study of the structural and electronic properties of luteolin and apigenin dyes

Abstract

In this paper structure and electronic properties of luteolin and apigenin and all their possible anionic species have been investigated with DFT and MP2 methods. Molecular geometries have been optimized obtaining for all systems non-planar structures except for the deprotonated species in 4' position. Potential energy proles as a function of the torsional angle between B phenyl ring and 1,4-benzopyrone have been computed for luteolin and apigenin and their corresponding anionic species in 4' position. Electronic structure for both neutral avonoids has been analyzed with DFT(B3LYP) investigating the frontier molecular orbitals in terms of energy and character. Finally, changes on the electronical structure upon deprotonation have been evaluated. © 2008 Springer-Verlag Berlin Heidelberg.