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The lowering in total energy due to the attachment of two N atoms was found to be nearly independent of charge. The IR and Raman spectra were simulated for Fe16N2 and its ions, and it was found that the positions of the most intense peaks in the IR spectra strongly depend on charge and therefore present fingerprints of the charged states. The chemical bonding in the ground-state Fe16N20,±1 species was described in terms of the localized molecular orbitals.A series of heterogeneous molecular catalysts by immobilizing nickel(ii) phthalocyanine (NiPc)
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