Syntheses, spectroscopic properties and molecular structure of silver phytate complexes - IR, UV-VIS studies and DFT calculations
Adam Zając , Lucyna Dymińska , Jadwiga Lorenc , Maciej Ptak , Jerzy Hanuza
AbstractSilver phytate IP6, IP6Ag, IP6Ag2 and IP6Ag3 complexes in the solid state have been synthesized changing the phosphate to metal mole ratio. The obtained products have been characterized by means of chemical and spectroscopic studies. Attenuated total reflection Fourier transform infrared technique and Raman microscope were used in the measurements. These results were discussed in terms of DFT (Density Functional Theory) quantum chemical calculations using the B3LYP/6-31G(d,p) approach. The molecular structures of these compounds have been proposed on the basis of group theory and geometry optimization taking into account the shape and the number of the observed bands corresponding to the stretching and bending vibrations of the phosphate group and metal-oxygen polyhedron. The role of inter- and intra-hydrogen bonds in stabilization of the structure has been discussed. It was found that three types of hydrogen bonds appear in the studied compounds: terminal, and those engaged in the inter- and intra-molecular interactions. The Fermi resonance as a result of the strong intra-molecular OeH/O hydrogen bonds was discovered. Electron absorption spectra have been measured to characterize the electron properties of the studied complexes and their local symmetry.
|Journal series||Journal of Molecular Structure, ISSN 0022-2860, (A 20 pkt)|
|Publication size in sheets||0.5|
|Keywords in English||Silver phytate, FT-IR and FT-Raman studies, DFT quantum chemical calculations, Spectroscopic evidence of the metal ions substitution level|
|ASJC Classification||; ; ;|
|Publication indicators||= 7; : 2016 = 0.751; : 2017 = 2.011 (2) - 2017=1.784 (5)|
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