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Density Functional Theory (DFT) calculations using the hybrid meta-GGA TPSSh functional, were carried out for mixed valence compounds Fe(III)–M(II) (M=Fe, Cu, Ni, Co and Mn) which are structural and functional biomimetic models for Purple Acid Phosphatases. The broken symmetry (BS) formalism was used to compute the magnetic coupling constant which shows that all complexes exhibit weak antiferromagnetic...
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