U.S. flag

An official website of the United States government, Department of Justice.

Application of Raman Spectroscopy, Surface-Enhanced Raman Scattering (SERS), and Density Functional Theory for the Identification of Phenethylamines

NCJ Number
Applied Spectroscopy Volume: 67 Issue: 10 Dated: 2013 Pages: 1150-1159
Date Published
10 pages

This study evaluated the normal Raman (NR) and the surface-enhanced Raman scattering (SERS) of three sympathomimetic amines: phenethylamine, ephedrine, and 3,4-methylenedioxymethamphetamine (MDMA); and quantum mechanical calculations–geometry optimization and calculations of the harmonic vibrational frequencies–were performed using the density functional theory (DFT) approach.


Vibrational assignments were made by comparing the experimental and calculated spectra. The study found that both NR and SERS provided excellent spectra for the drugs tested. Certain conditions, such as response to various laser wavelengths and background fluorescence of the analyte, could be easily managed using SERS techniques. The DFT-calculated spectra could be correlated with the experimental spectra without the aid of a scaling factor. Researchers also present a set of discriminant bands, useful for distinguishing the three compounds, despite their structural similarities. (publisher abstract modified)



Date Published: January 1, 2013