Raman and infrared spectroscopic investigations on aqueous alkali metal phosphate solutions and density functional theory calculations of phosphate-water clusters

Applied Spectroscopy
Wolfram W Rudolph, Gert Irmer

Abstract

Phosphate (PO(4)(3-)) solutions in water and heavy water have been studied by Raman and infrared spectroscopy over a broad concentration range (0.0091-5.280 mol/L) including a hydrate melt at 23 degrees C. In the low wavenumber range, spectra in R-format have been constructed and the R normalization procedure has been briefly discussed. The vibrational modes of the tetrahedral PO(4)(3-)(aq) (T(d) symmetry) have been assigned and compared to the calculated values derived from the density functional theory (DFT) method for the unhydrated PO(4)(3-)(T(d)) and phosphate-water clusters: PO(4)(3-).H(2)O (C(2v)), PO(4)(3-).2H(2)O (D(2d)), PO(4)(3-).4H(2)O (D(2d)), PO(4)(3-).6H(2)O (T(d)), and PO(4)(3-).12H(2)O (T), a cluster with a complete first hydration sphere of water molecules. A cluster with a second hydration sphere of 12 water molecules and 6 in the first sphere, PO(4)(3-).18H(2)O (T), has also been calculated. Agreement between measured and calculated vibrational modes is best in the case of the PO(4)(3-).12H(2)O cluster and the PO(4)(3-).18H(2)O cluster but far less so in the case of the unhydrated PO(4)(3-) or phosphate-water cluster with a lower number of water molecules than 12. The asymmetric, broad band shape of v(1)(a(1...Continue Reading

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Citations

Dec 20, 2015·Inorganic Chemistry·Gaëlle CreffChristophe Den Auwer
Oct 7, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Ray L FrostRoss E Pogson
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Oct 8, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Wolfram W Rudolph, Gert Irmer
Nov 8, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Wolfram W Rudolph, Gert Irmer
Aug 13, 2009·Dalton Transactions : an International Journal of Inorganic Chemistry·Wolfram W RudolphCory C Pye
Sep 11, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Wolfram W Rudolph
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Jan 22, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Wolfram W Rudolph, Gert Irmer
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Mar 11, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·Wolfram W Rudolph, Gert Irmer
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May 6, 2009·The Journal of Physical Chemistry. B·Maciej SmiechowskiJanusz Stangret

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