PMID- 24067571
OWN - NLM
STAT- MEDLINE
DCOM- 20140401
LR  - 20151119
IS  - 1943-3530 (Electronic)
IS  - 0003-7028 (Linking)
VI  - 67
IP  - 10
DP  - 2013 Oct
TI  - Application of Raman spectroscopy, surface-enhanced Raman scattering (SERS), and 
      density functional theory for the identification of phenethylamines.
PG  - 1150-9
LID - 10.1366/13-06990 [doi]
AB  - 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.
FAU - Taplin, Francis
AU  - Taplin F
AD  - City University of New York, John Jay College of Criminal Justice, 524 West 59th 
      Street, New York, NY 10019 USA.
FAU - O'Donnell, Deanna
AU  - O'Donnell D
FAU - Kubic, Thomas
AU  - Kubic T
FAU - Leona, Marco
AU  - Leona M
FAU - Lombardi, John
AU  - Lombardi J
LA  - eng
PT  - Journal Article
PT  - Research Support, U.S. Gov't, Non-P.H.S.
PL  - United States
TA  - Appl Spectrosc
JT  - Applied spectroscopy
JID - 0372406
RN  - 0 (Phenethylamines)
RN  - 451W47IQ8X (Sodium Chloride)
SB  - IM
MH  - Models, Molecular
MH  - Phenethylamines/analysis/*chemistry/isolation & purification
MH  - Sodium Chloride/chemistry
MH  - Spectrum Analysis, Raman/*methods
EDAT- 2013/09/27 06:00
MHDA- 2014/04/02 06:00
CRDT- 2013/09/27 06:00
PHST- 2013/09/27 06:00 [entrez]
PHST- 2013/09/27 06:00 [pubmed]
PHST- 2014/04/02 06:00 [medline]
AID - 10.1366/13-06990 [doi]
PST - ppublish
SO  - Appl Spectrosc. 2013 Oct;67(10):1150-9. doi: 10.1366/13-06990.