Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 66, Issue 4-5, Pages 1152-1164Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2006.05.029
Keywords
FTIR; PO43-; HPO42-; H2PO4-; DFT; ab initio; vibrational spectra; onsager method; PCM method
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B3LYP/6-31G* and 6-311++G** calculations have been carried out in order to study the hydration of phosphates in aqueous media. Optimized geometries and relative stabilities for PO4-3, HPO4-2, H2PO4-1 have been calculated considering the interaction with one, two, three, four and five discrete water molecules and taking into account the solvent effect by using the self-consistent reaction field theory (Onsager and PCM methods). The role of specific and bulk contributions of solvent effect on the observable properties of phosphate compounds is analysed. Good agreement between theoretical and available experimental results of harmonic vibration frequencies is found. Significant effects on the geometrical and vibrational frequencies are found for those studied phosphate anions. The results presented here provide a first step toward the understanding of the phosphate group as a hydration sensor in lipid bilayers. (c) 2006 Elsevier B.V. All rights reserved.
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