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When combined X‐ray and polarized neutron diffraction data challenge high‐level calculations: spin‐resolved electron density of an organic radical
Author(s) -
Voufack Ariste Bolivard,
Claiser Nicolas,
Lecomte Claude,
Pillet Sébastien,
Pontillon Yves,
Gillon Béatrice,
Yan Zeyin,
Gillet Jean-Michel,
Marazzi Marco,
Gei Alessandro,
Souhassou Mohamed
Publication year - 2017
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520617008241
Subject(s) - neutron diffraction , spin (aerodynamics) , density functional theory , asymmetry , neutron , x ray , charge density , nitroxide mediated radical polymerization , spin density , electron , diffraction , chemistry , complete active space , molecular physics , atomic physics , materials science , physics , crystallography , computational chemistry , condensed matter physics , nuclear magnetic resonance , crystal structure , nuclear physics , basis set , quantum mechanics , thermodynamics , polymer , radical polymerization , copolymer
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.