Spin distribution and hydrogen-bond effect in ferromagnetic alpha-phase crystal of 2-(2',5'-dihydroxyphenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazolyl-1-oxy-3-oxide

The Journal of Chemical Physics
Y S ZhangX L Wang

Abstract

The ferromagnetic phenyl nitronyl nitroxide derivate alpha-phase 2-(2('),5(')-dihydroxyphenyl)- 4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazolyl-1-oxy-3-oxide has been studied by the electronic structure calculation based on the density functional theory. The result shows that the spin delocalization due to hyperconjugation effect plays an important role in the spin distribution and ferromagnetic coupling of the crystal.

References

Oct 1, 1992·Physical Review. B, Condensed Matter·Y NakazawaM Ishikawa
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Apr 1, 1988·Science·J S MillerW M Reiff

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Citations

Aug 2, 2017·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Ariste Bolivard VoufackMohamed Souhassou

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