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

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We evaluated the normal Raman (NR) and the surface-enhanced Raman scattering (SERS) of three sympathomimetic amines: phenethylamine, ephedrine, and 3,4-methylenedioxymethamphetamine (MDMA). In addition, 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. We also present a set of discriminant bands, useful for distinguishing the three compounds, despite their structural similarities.

Keywords: DFT; Density functional theory; Forensic science; MDMA; SERS; Surface-enhanced Raman scattering; phenethylamines

Document Type: Research Article


Affiliations: City University of New York, John Jay College of Criminal Justice, 524 West 59th Street, New York, NY 10019 USA

Publication date: October 1, 2013

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