Raman Spectra Studies of Ephedrine Based on Density Functional Theory
Geometry structure of ephedrine was optimized by density functional theory method using B3LYP/6-311G++(d,p)and the normal Raman spectrum was studied.On this basis,the normal Raman spectrum of ephedrine was assigned in detail and the vibrational peaks were assigned by software of Gaussview5.0.The glass substrate was treated with amination as a linker with the silver sol,and the 2-dimensional metallic nanostructure substrate was fabricated by self-assembling.The surface enhanced Raman spectrum of ephedrine was obtained.The experimental results showed that theoretically calculated spectrum of ephedrine was in agreement with the experimental spectrum.The ephedrine molecule is chemical adsorbed on the silver surface and the benzene ring was perpendicular to the surface.The work provides a strong theoretical basis for the rapid and trace identification of ephedrine and also supplies important reference for the Raman spectroscopy research of ice drugs.
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