In:
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, International Union of Crystallography (IUCr), Vol. 73, No. 4 ( 2017-08-01), p. 544-549
Kurzfassung:
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.
Materialart:
Online-Ressource
ISSN:
2052-5206
DOI:
10.1107/S2052520617008241
DOI:
10.1107/S2052520617008241/xf5001sup1.cif
DOI:
10.1107/S2052520617008241/xf5001Isup2.hkl
DOI:
10.1107/S2052520617008241/xf5001sup3.pdf
Sprache:
Unbekannt
Verlag:
International Union of Crystallography (IUCr)
Publikationsdatum:
2017
ZDB Id:
2020841-8
