Theoretical Study of Morphine and Heroin: Conformational Study in Gas Phase and Aqueous Solution and Electron Distribution Analysis

• Type: Article in International Scientific Journal
• Date: 2010

Authors

David A Rincon (Author) Other; Natalia N D S Cordeiro (Author) FCUP; Ricardo A Mosquera (Author) Other

Journal

Title: International Journal of Quantum Chemistry

Vol. 110 No. 1

Pages: 2472-2482

ISSN: 0020-7608

Publisher: Wiley-Blackwell

Indexing

ISI Web of Knowledge - 5 Citations

Scopus - 4 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-003-124

DOI: 10.1002/qua.22851

Abstract (EN): 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

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 11