Theoretical study of the stable radicals galvinoxyl, azagalvinoxyl and wurster's blue perchlorate in the solid state.
Calculations on crystalline organic radicals were performed to establish the ground states of these materials. These calculations show that the radicals may interact, depending on their orientation in the crystal structure. For galvinxoyl, a second structure is proposed which is similar to that of azagalvinoxyl, in which the radicals form pairs. This structure accounts for the anomalous magnetic properties of galvinoxyl at low temperatures.
Havenith
Remco W A
RW
Electronic Structure of Materials, Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
de Wijs
Gilles A
GA
Attema
Jisk J
JJ
Niermann
Natascha
N
Speller
Sylvia
S
de Groot
Robert A
RA