Identification of synthetic precursors of amphetamine-like drugs using Raman spectroscopy and ab initio calculations: beta-Methyl-beta-nitrostyrene derivatives
Autor(a) principal: | |
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Data de Publicação: | 2004 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10316/45149 https://doi.org/10.1039/b405290k https://doi.org/10.1039/B405290K |
Resumo: | 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. |
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Identification of synthetic precursors of amphetamine-like drugs using Raman spectroscopy and ab initio calculations: beta-Methyl-beta-nitrostyrene derivativesAmphetaminesDrug ContaminationHumansMolecular ConformationSpectrum Analysis, RamanStreet DrugsStyrenesThe 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.2004-11info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/45149http://hdl.handle.net/10316/45149https://doi.org/10.1039/b405290khttps://doi.org/10.1039/B405290KengMilhazes, NunoBorges, FernandaCalheiros, RitaMarques, M. Paula M.info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2021-09-29T08:20:56Zoai:estudogeral.uc.pt:10316/45149Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T20:56:10.434686Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Identification of synthetic precursors of amphetamine-like drugs using Raman spectroscopy and ab initio calculations: beta-Methyl-beta-nitrostyrene derivatives |
title |
Identification of synthetic precursors of amphetamine-like drugs using Raman spectroscopy and ab initio calculations: beta-Methyl-beta-nitrostyrene derivatives |
spellingShingle |
Identification of synthetic precursors of amphetamine-like drugs using Raman spectroscopy and ab initio calculations: beta-Methyl-beta-nitrostyrene derivatives Milhazes, Nuno Amphetamines Drug Contamination Humans Molecular Conformation Spectrum Analysis, Raman Street Drugs Styrenes |
title_short |
Identification of synthetic precursors of amphetamine-like drugs using Raman spectroscopy and ab initio calculations: beta-Methyl-beta-nitrostyrene derivatives |
title_full |
Identification of synthetic precursors of amphetamine-like drugs using Raman spectroscopy and ab initio calculations: beta-Methyl-beta-nitrostyrene derivatives |
title_fullStr |
Identification of synthetic precursors of amphetamine-like drugs using Raman spectroscopy and ab initio calculations: beta-Methyl-beta-nitrostyrene derivatives |
title_full_unstemmed |
Identification of synthetic precursors of amphetamine-like drugs using Raman spectroscopy and ab initio calculations: beta-Methyl-beta-nitrostyrene derivatives |
title_sort |
Identification of synthetic precursors of amphetamine-like drugs using Raman spectroscopy and ab initio calculations: beta-Methyl-beta-nitrostyrene derivatives |
author |
Milhazes, Nuno |
author_facet |
Milhazes, Nuno Borges, Fernanda Calheiros, Rita Marques, M. Paula M. |
author_role |
author |
author2 |
Borges, Fernanda Calheiros, Rita Marques, M. Paula M. |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Milhazes, Nuno Borges, Fernanda Calheiros, Rita Marques, M. Paula M. |
dc.subject.por.fl_str_mv |
Amphetamines Drug Contamination Humans Molecular Conformation Spectrum Analysis, Raman Street Drugs Styrenes |
topic |
Amphetamines Drug Contamination Humans Molecular Conformation Spectrum Analysis, Raman Street Drugs Styrenes |
description |
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. |
publishDate |
2004 |
dc.date.none.fl_str_mv |
2004-11 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10316/45149 http://hdl.handle.net/10316/45149 https://doi.org/10.1039/b405290k https://doi.org/10.1039/B405290K |
url |
http://hdl.handle.net/10316/45149 https://doi.org/10.1039/b405290k https://doi.org/10.1039/B405290K |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
repository.mail.fl_str_mv |
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1799133846694789120 |