DFT CALCULATION AND RAMAN SPECTROSCOPY STUDIES OF α-LINOLENIC ACID

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