Ab Initio Calculations and Raman and SERS Spectral Analyses of Amphetamine Species

Rolf W. Berg, Thomas Nørbygaard, Peter C. White, Salim Abdali

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For the first time, the differences between the spectra of amphetamine and amphetamine-H+ and between different conformers are thoroughly studied by ab initio model calculations, and Raman and surface-enhanced Raman spectroscopy (SERS) spectra are measured for different species of amphetamine. The spectra of amphetamine and amphetamine-H+ sampleswere obtained and assigned according to a comparison of the experimental spectra and the ab initio MO calculations, performed using the Gaussian 03W program (Gaussian, Inc., Pittsburgh, PA). The analyses were based on complete geometry minimization of the conformational energy of the S-plus-amphetamine molecule and the S-plus-amphetamine-H+ ion. The harmonic frequency calculations provide information about the characteristic features of the Raman spectra and the nature of the bonding in the molecule. It is concluded that vibrational bands from salt anions with internal bonds (sulfates, hydrogen phosphates, etc.) need to be taken into account when employing these spectra for identification purposes. These results also show how Raman spectroscopy can assist the forensic community in drug profiling studies. Furthermore, because their spectra are different, discrimination between the free and protonated forms of amphetamine salts can be observed. Here, we provide evidence for this difference and show experimentally how it has been overseen.
Original languageEnglish
JournalApplied Spectroscopy Reviews
Issue number2
Pages (from-to)107-131
Publication statusPublished - 2011


  • Ab initio calculation
  • Raman
  • Molecular orbital
  • IR
  • Amphetamine
  • Identification
  • Spectroscopy
  • Drugs
  • forensic
  • SERS
  • Conformation


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