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

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.