Electron Density and Chemical Bonding II

Volume 147 of the series Structure and Bonding pp 27-45


Reliable Measurements of Dipole Moments from Single-Crystal Diffraction Data and Assessment of an In-Crystal Enhancement

  • B. DittrichAffiliated withInstitut für Anorganische Chemie der Universität Göttingen Email author 
  • , D. JayatilakaAffiliated withChemistry, M313, School of Biomedical, Biomolecular and Chemical Science, University of Western Australia

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Using seven examples of high-quality data sets of amino acids it is shown that accurate molecular dipole moments can be obtained from experimental diffraction data. Recommendations for practical modeling choices are given when using the Hansen/Coppens multipole model. Multipole-model results, including those from invariom refinement, are found to be less accurate than results from a basis-set description. The question whether a molecular dipole-moment enhancement in the solid state is fact or artifact is studied by a number of techniques: A theoretical molecule embedded in a cluster of point-charges gives a substantial enhancement, in agreement with Hirshfeld atom refinement with point charges and dipoles. The experimental techniques, multipole refinement and wavefunction fitting, lead to smaller dipole-moment enhancements than the theoretical predictions.


Single-crystal X-ray diffraction molecular dipole moment dipole-moment enhancement multipole model wavefunction fitting hirshfeld-atom refinement