DFT calculation and Raman spectroscopy studies of α-linolenic acid

Abstract

Density functional theory (DFT) calculation and Raman scattering experiment have been applied to investigate an important essential fatty acid, α-linolenic acid (ALA). The DFT calculation was performed with geometry optimization and harmonic vibration using B3LYP functions with polarized 6-311+G(d,p) basis. The DFT calculated vibrational modes of ALA molecule are in excellent agreement with the Raman experimental results. A complete vibrational modes assignment is provided on the basis of potential energy distribution calculation. In addition, the DFT calculation and Raman experiment indicate that the relative intensity ratio of two characteristic modes at 1660 cm-1 and 1440 cm-1 is correlated with the number of C=C double bond in the acid chain, which may provide a simple and convenient method to differentiate ALA with other types of unsaturated fatty acids. Furthermore, the Mulliken atomic charge distribution and frontier molecular orbitals of ALA molecule were calculated.