Broken-symmetry density functional theory investigation on bis-nitronyl nitroxide diradicals: influence of length and aromaticity of couplers.


A series of nitronyl nitroxide (NN) diradicals with linear conjugated couplers and another series with aromatic couplers have been investigated by the broken-symmetry (BS) DFT approach. The overlap integral between the magnetically active orbitals in the BS state has been explicitly computed and used for the evaluation of the magnetic exchange coupling… (More)


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