Spectroscopic properties and molecular structure of copper phytate complexes: IR, Raman, UV–Vis, EPR studies and DFT calculations

The copper phytate IP6Cu, IP6Cu(2) and IP6Cu(3) complexes were synthesized changing the phytate to metal mole ratio. The obtained products have been characterized by means of chemical and spectroscopic studies. Spectroscopic ATR/IR, FT-Raman, UV–Vis, EPR and magnetic measurements were carried out. The structures of these compounds have been proposed on the basis of the group theory and geometry optimization taking into account the shape and number of the bands corresponding to the stretching and bending vibrations of the phosphate group and metal–oxygen polyhedron. The role of the inter- and intra-hydrogen bonds in stabilization of the structure has been discussed. EPR studies showed that a local rhombic symmetry of copper ions appears in the studied phytates. Dominant interactions show antiferromagnetic properties depending on the content of paramagnetic ions. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (10.1007/s00775-018-1622-0) contains supplementary material, which is available to authorized users.