Abstract
Single crystals of [Fe(mesitylene)2+2][C3(C(CN)2)−3]2 exhibit an intense EPR spectrum with anisotropy and fine structure typical of an electronic triplet species (S=1). From measurements of the fine-structure splitting as a function of angle in three orthogonal crystal planes, it has been established that the spin–spin interaction tensor is nearly axial, D=(−218, 116, 105 MHz), and that the g tensor is almost isotropic with giso =2.0027. The zero-field splitting parameters were determined as ‖D‖=327.8 MHz (117 G) and ‖E‖=5.7 MHz (2 G). Comparison of the principal directions of D with vectors within the known crystal structure shows that the triplet comprises a radical pair formed between nearest neighboring anions. The principal values and directions of D for the biradical compare well with those calculated for the unpaired spin density distribution deduced for the monoradical from its isotropic spectrum and from INDO calculations.
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