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- Lyssenko, K. A., et al. Show all 3 Authors
- RSC advances 2015 v.5 no.92 pp. 75360-75373
- X-ray diffraction; chlorides; ionic liquids; ions; models; quantum mechanics
- ... Modeling of the experimental electron density in an ionic liquid (IL), 1-butyl-2,3-methylimidazolium chloride, within the invariom approximation as compared to the multipole refinement of high-resolution X-ray diffraction data and periodic quantum chemical calculations shows the applicability of this approach for describing supramolecular organization in ILs. Although the invariom approximation ex ...
- Lyssenko, K. A., et al. Show all 4 Authors
- RSC advances 2016 v.6 no.94 pp. 91694-91710
- X-ray diffraction; chemical interactions; magnetic materials; magnetism; nitric oxide; oxygen
- ... A combined electron density study from X-ray diffraction and quantum chemistry for an organic nitroxide radical TEMPONE, with an unpaired electron residing on its NO group, allowed expansion of the applicability of the invariom approach to open-shell compounds. Although this approach was not able to reproduce an additional electron accumulation at the oxygen atom (earlier found in a nitronyl-nitro ...