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https://hdl.handle.net/10216/95863| Author(s): | David A Rincon Natalia N D S Cordeiro Ricardo A Mosquera |
| Title: | Theoretical Study of Morphine and Heroin: Conformational Study in Gas Phase and Aqueous Solution and Electron Distribution Analysis |
| Issue Date: | 2010 |
| Abstract: | 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 |
| Subject: | Química Chemical sciences |
| Scientific areas: | Ciências exactas e naturais::Química Natural sciences::Chemical sciences |
| DOI: | 10.1002/qua.22851 |
| URI: | https://hdl.handle.net/10216/95863 |
| Document Type: | Artigo em Revista Científica Internacional |
| Rights: | restrictedAccess |
| Appears in Collections: | FCUP - Artigo em Revista Científica Internacional |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| 48827.pdf Restricted Access | 646.06 kB | Adobe PDF | View/Open |
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