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

Abstract

Silver 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.
Author Adam Zając (EaE / IChaFT / DBCh)
Adam Zając,,
- Department of Bioorganic Chemistry
, Lucyna Dymińska (EaE / IChaFT / DBCh)
Lucyna Dymińska,,
- Department of Bioorganic Chemistry
, Jadwiga Lorenc (EaE / IChaFT / DBCh)
Jadwiga Lorenc,,
- Department of Bioorganic Chemistry
, Maciej Ptak - Institute of Low Temperatures and Structure Research Polish Academy of Sciences (INTiBS PAN) [Polish Academy of Sciences (PAN)]
Maciej Ptak,,
-
, Jerzy Hanuza
Jerzy Hanuza,,
-
Journal seriesJournal of Molecular Structure, ISSN 0022-2860, (A 20 pkt)
Issue year2018
No1156
Pages483-491
Publication size in sheets0.5
Keywords in EnglishSilver phytate, FT-IR and FT-Raman studies, DFT quantum chemical calculations, Spectroscopic evidence of the metal ions substitution level
ASJC Classification1604 Inorganic Chemistry; 1605 Organic Chemistry; 1607 Spectroscopy; 1602 Analytical Chemistry
DOIDOI:10.1016/j.molstruc.2017.12.009
Languageen angielski
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Zajac_Dyminska_Lorenc_Ptak_Hanuza_Syntheses_Spectroscopic_Properties.pdf 970,34 KB
Score (nominal)20
Score sourcejournalList
Publication indicators Scopus Citations = 7; WoS Citations = 6; Scopus SNIP (Source Normalised Impact per Paper): 2016 = 0.751; WoS Impact Factor: 2017 = 2.011 (2) - 2017=1.784 (5)
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