Acta Crystallographica Section B

Structural Science

Volume 61, Part 4 (August 2005)

research papers

Acta Cryst. (2005). B61, 443-448 [ doi:10.1107/S010876810501637X ]

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

S. Scheins, M. Messerschmidt and P. Luger

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.

Keywords: submolecular partitioning; electron density distribution; topological analysis.


	Portable Document Format (PDF) file (20.2 kbytes) Linear plot of V_{001} values

	Portable Document Format (PDF) file (18.4 kbytes) Linear plot of N_{001} values

	Portable Document Format (PDF) file (159.4 kbytes) Numerical data

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