Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/45149
Title: Identification of synthetic precursors of amphetamine-like drugs using Raman spectroscopy and ab initio calculations: beta-Methyl-beta-nitrostyrene derivatives
Authors: Milhazes, Nuno 
Borges, Fernanda 
Calheiros, Rita 
Marques, M. Paula M. 
Keywords: Amphetamines; Drug Contamination; Humans; Molecular Conformation; Spectrum Analysis, Raman; Street Drugs; Styrenes
Issue Date: Nov-2004
Serial title, monograph or event: The Analyst
Volume: 129
Issue: 11
Abstract: The present work reports a vibrational spectroscopic study of several beta-methyl-beta-nitrostyrene derivatives, which are important intermediates in the synthesis of illicit amphetamine-like drugs, such as 3,4-methylenedioxymethamphetamine (MDMA), 3,4-methylenedioxyamphetamine (MDA), p-methoxyamphetamine (PMA) and 4-methylthioamphetamine (4-MTA). A complete conformational analysis of 3,4-methylenedioxy-beta-methyl-beta-nitrostyrene (3,4-MD-MeNS), 4-methoxy-beta-methyl-beta-nitrostyrene (4-MeO-MeNS), 4-methylthio-beta-methyl-beta-nitrostyrene (4-MeS-MeNS), was carried out by Raman spectroscopy coupled to ab initio MO calculations--both complete geometry optimisation and harmonic frequency calculation. The Raman spectra show characteristic features of these precursors, which allow their ready differentiation and identification. It was verified that the conformational behaviour of these systems is mainly determined by the stabilising effect of pi-electron delocalisation.
URI: http://hdl.handle.net/10316/45149
DOI: 10.1039/b405290k
10.1039/B405290K
Rights: openAccess
Appears in Collections:FCTUC Ciências da Vida - Artigos em Revistas Internacionais

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