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We predict the magnetic exchange coupling constant (J) for 27 m-phenylene-based nitronyl nitroxide (NN) diradicals with nine different substituents in three unique (common ortho, ortho–meta and common meta) positions on the coupler unit by using the broken-symmetry density functional methodology. For all investigated diradicals, J values are computed using B3LYP, B3LYP-D3 and M06-2X functionals with...
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