Utilize este identificador para referenciar este registo:
https://hdl.handle.net/10216/95863
Autor(es): | David A Rincon Natalia N D S Cordeiro Ricardo A Mosquera |
Título: | Theoretical Study of Morphine and Heroin: Conformational Study in Gas Phase and Aqueous Solution and Electron Distribution Analysis |
Data de publicação: | 2010 |
Resumo: | The conformational preferences of morphine and heroin were studied in gas phase and with inclusion of solvent effects. At 298.15 K, three conformers are significant for isolated morphine, all of them displaying antiperiplanar arrangement for the C2-C3-O-H unit, and there is only one significantly populated conformer for heroin. Quantum theory of atoms in molecules analysis of the electron density in their most populated conformers in gas phase indicates that the positive charge is shared among the amino hydrogen, those hydrogens of the methylamino group, and all of the hydrogens attached to the bridgehead carbons. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110: 2472-2482, 2010 |
Assunto: | Química Chemical sciences |
Áreas do conhecimento: | Ciências exactas e naturais::Química Natural sciences::Chemical sciences |
URI: | https://hdl.handle.net/10216/95863 |
Tipo de Documento: | Artigo em Revista Científica Internacional |
Condições de Acesso: | restrictedAccess |
Aparece nas coleções: | FCUP - Artigo em Revista Científica Internacional |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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48827.pdf Restricted Access | 646.06 kB | Adobe PDF | Request a copy from the Author(s) |
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