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

铜植酸复合物的光谱特性和分子结构:红外、拉曼、紫外-可见光、EPR 研究和 DFT 计算

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作者:A Zając, L Dymińska, J Lorenc, S M Kaczmarek, G Leniec, M Ptak, J Hanuza

Abstract

The copper phytate IP6Cu, IP6Cu2 and IP6Cu3 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.

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