Crystal structure analyses and quantum chemical calculations on the bis-dithiazolyl radical (BTA·) reveal that this neutral radical forms stable π-stacked multicentered bonding in the dimer. The overall macroscopic magnetic behavior of the crystal of this molecule is controlled by the strength of this interaction. Increasing the intermolecular distance between BTA· leads to an antiferromagnetic → ferromagnetic crossover in this class of organic conductors. BTA· along with the phenalenyl radical (PHEN·) represents a new class of neutral pure aromatic organic radicals where such multicentered bonding exists.
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Jose et al. (2011) studied this question.
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