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 a...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2008-08, Vol.112 (33), p.7734-7738
Main Authors: Havenith, Remco W. A, de Wijs, Gilles A, Attema, Jisk J, Niermann, Natascha, Speller, Sylvia, de Groot, Robert A
Format: Article
Language:English
Subjects:
A: Molecular Structure, Quantum Chemistry, General Theory
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Summary: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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp801987d