Atomic volumes and charges in a system with a strong hydrogen bond: L-tryptophan formic acid

S. Scheins, B. Dittrich, M. Messerschmidt, C. Paulmann, P. Luger

Research output: Contribution to journalArticle

33 Scopus citations

Abstract

A high-resolution X-ray diffraction data set was collected within 48 h at 100 K with synchrotron radiation and area detection. A full topological analysis was applied to the resulting electron-density model. This analysis was followed by a Bader partitioning making use of the zero-flux surfaces of the electron-density gradient vector field. The atomic and bonding properties obtained were compared with the results of previous experimental studies, and with theoretical calculations for the title complex and free tryptophan as reported in the literature. The agreement between experiment and theory is similar to the agreement between different theoretical calculations. There is no charge transfer via the strong hydrogen bond; however, its strength is indicated by the very small atomic volume of the H atom involved.

Original languageEnglish (US)
Pages (from-to)184-190
Number of pages7
JournalActa Crystallographica Section B: Structural Science
Volume60
Issue number2
DOIs
StatePublished - Apr 1 2004
Externally publishedYes

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

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