Submolecular partitioning of morphine hydrate based on its experimental charge density at 25 K

S. Scheins, M. Messerschmidt, P. Luger

Research output: Contribution to journalReview article

29 Scopus citations

Abstract

The electron density distribution of morphine hydrate has been determined from high-resolution single-crystal X-ray diffraction measurements at 25 K. A topological analysis was applied and, in order to analyze the submolecular transferability based on an experimental electron density, a partitioning of the molecule into atomic regions was carried out, making use of Bader's zero-flux surfaces to yield atomic volumes and charges. The properties obtained were compared with the theoretical calculations of smaller fragment molecules, from which the complete morphine molecule can be reconstructed, and with theoretical studies of another opiate, Oripavine PEO, reported in the literature.

Original languageEnglish (US)
Pages (from-to)443-448
Number of pages6
JournalActa Crystallographica Section B: Structural Science
Volume61
Issue number4
DOIs
StatePublished - Aug 1 2005

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ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

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