Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
4 years ago

When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical

When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical
Jean-Michel Gillet, Claude Lecomte, Yves Pontillon, Marco Marazzi, Zeyin Yan, Béatrice Gillon, Nicolas Claiser, Alessandro Genoni, Mohamed Souhassou, Sébastien Pillet, Ariste Bolivard Voufack
Joint refinement of X-ray and polarized neutron diffraction data has been carried out in order to determine charge and spin density distributions simultaneously in the nitronyl nitroxide (NN) free radical Nit(SMe)Ph. For comparison purposes, density functional theory (DFT) and complete active-space self-consistent field (CASSCF) theoretical calculations were also performed. Experimentally derived charge and spin densities show significant differences between the two NO groups of the NN function that are not observed from DFT theoretical calculations. On the contrary, CASSCF calculations exhibit the same fine details as observed in spin-resolved joint refinement and a clear asymmetry between the two NO groups.Experimental joint refinement against X-ray and polarized neutron diffraction data has been performed to simultaneously model the charge and spin density of a free radical; the resulting model challenges density functional theory (DFT) calculations, but is in fair agreement with ab initio complete active-space self-consistent field (CASSCF) calculations.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1107/S2052520617008241

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.