[DFT and surface-enhanced Raman scattering studies of BPA].

On the base of the vibration theory, the spectrum of bisphenol A(BPA) molecule was calculated by the density functional theory(DFT) using B3LYP/6-311G(d), and the normal Raman spectrum (NRS) of BPA was assigned in detail. The surface enhanced Raman scattering (SERS) of the BPA molecule was obtained by gold sol enhancement. The adsorption of BPA to gold surface was analyzed: in acidic pH, the molecule was adsorbed on the gold surface by =CO-, the vibration of the band O-H disappeared, and the benzene ring was perpendicular on the surface of gold sol.