Validation of experimental charge densities: Refinement of the macrolide antibiotic roxithromycin

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Autor/in:
Erscheinungsjahr:
2010
Medientyp:
Text
Schlagworte:
  • Charge density
  • Electron density measurement
  • Displacement parameters
  • Quantum Chemistry
  • Density Functional Theory
  • Molecular Orbitals
  • Charge density
  • Electron density measurement
  • Displacement parameters
  • Quantum Chemistry
  • Density Functional Theory
  • Molecular Orbitals
Beschreibung:
  • Multipole refinements of larger organic molecules have so far been limited to a few exceptional cases. We report an investigation of the detailed experimental electron-density distribution (EDD) of roxithromycin, a macrolide antibiotic consisting of 134 atoms. Although the experimental multipole refinement on high-resolution synchrotron data converged smoothly, validation of the electron density by calculation of an `experiment minus invariom' difference density revealed conformational disorder of the H atoms. Hydrogen disorder is shown to affect the EDD, the electrostatic potential and atomic properties as defined by Bader's quantum theory of atoms in molecules. A procedure to obtain the electron density distribution in the presence of disorder is proposed.
Lizenz:
  • info:eu-repo/semantics/restrictedAccess
Quellsystem:
Forschungsinformationssystem der UHH

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oai:www.edit.fis.uni-hamburg.de:publications/44996917-8c6c-4531-a33b-73917912b6bb