Comparative experimental electron density and electron localization function study of thymidine based on 20 K X-ray diffraction data

Christian B. Hübschle, Birger Dittrich, Simon Grabowsky, Marc Messerschmidt, Peter Luger

Research output: Contribution to journalArticle

29 Scopus citations

Abstract

From a high-resolution X-ray data set (sin / = 1.1 Å-1) measured at 20 K the electron-density distribution of the nucleoside thymidine was derived by a classical multipole refinement and by application of the invariom formalism. Owing to the presence of the heteroaromatic thymine ring system two invariom models were compared which considered the nearest and next-nearest neighbors for the invariom assignments. Differences between the two invariom models were small for the bond topological and atomic properties - about five times smaller than differences with the classical multipole refinement. Even the latter differences are in the uncertainty ranges which are commonly observed in experimental charge-density work and were found in molecular regions involved in intermolecular contacts. The application of the constrained wavefunction-fitting approach allowed the electron localization function (ELF) to be obtained from the experimental X-ray data, which was graphically represented and topologically analyzed. ELF basin populations were derived from experiment for the first time. The electron populations in the disynaptic valence basins were related quantitatively to bond orders.

Original languageEnglish (US)
Pages (from-to)363-374
Number of pages12
JournalActa Crystallographica Section B: Structural Science
Volume64
Issue number3
DOIs
StatePublished - May 15 2008
Externally publishedYes

Keywords

  • Electron density
  • Electron localization function
  • Invariom formalism
  • Nucleoside

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

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