TY - JOUR
T1 - UV-visible, 1H and 13C NMR spectroscopic studies on the interaction between protons or alkaline earth metal ions and the benzoate ion in acetonitrile
AU - Hojo, Masashi
AU - Ueda, Tadaharu
AU - Ike, Michitaka
AU - Kobayashi, Masato
AU - Nakai, Hiromi
N1 - Funding Information:
Quantum chemical calculations were performed in part at the Research Center for Computational Science (RCCS) of the Okazaki National Research Institutes. One of the authors (M.K.) is indebted to the Research Fellowship for Young Scientists from Japan Society for the Promotion of Science (JSPS). Measurements with the ICP emission spectrometer were done by Mr. T. Sugiyama and Dr. K. Okamura at the Center for Advanced Marine Core Research, Kochi University.
Copyright:
Copyright 2016 Elsevier B.V., All rights reserved.
PY - 2009/5/15
Y1 - 2009/5/15
N2 - The interaction between protons (H+) or alkaline earth metal ions (Mg2+, Ba2+) and the benzoate ion has been examined in acetonitrile by means of UV-visible, 1H and 13C NMR spectroscopy. The assignments of 13C NMR spectra for the benzoate ion (L-), benzoic acid (HL), and the protonated benzoic acid (H2L+) in acetonitrile were properly performed by means of theoretical calculations, including the influence of the acetonitrile solvent by using the self-consistent isodensity polarized continuum model and the polarized continuum model. It is demonstrated that "strong" interactions of alkaline earth metal ions (M2+ = Mg2+, Ba2+) with the benzoate ion (L-) lead to the formation of mono-charged species, ML+, as well as non-charged species, ML2, in acetonitrile solution: the strong ability in coordination for alkaline earth metal ions is verified.
AB - The interaction between protons (H+) or alkaline earth metal ions (Mg2+, Ba2+) and the benzoate ion has been examined in acetonitrile by means of UV-visible, 1H and 13C NMR spectroscopy. The assignments of 13C NMR spectra for the benzoate ion (L-), benzoic acid (HL), and the protonated benzoic acid (H2L+) in acetonitrile were properly performed by means of theoretical calculations, including the influence of the acetonitrile solvent by using the self-consistent isodensity polarized continuum model and the polarized continuum model. It is demonstrated that "strong" interactions of alkaline earth metal ions (M2+ = Mg2+, Ba2+) with the benzoate ion (L-) lead to the formation of mono-charged species, ML+, as well as non-charged species, ML2, in acetonitrile solution: the strong ability in coordination for alkaline earth metal ions is verified.
KW - Density functional theory
KW - Hofmeister series
KW - Magnesium benzoate
KW - Protonated benzoic acid
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U2 - 10.1016/j.molliq.2008.06.004
DO - 10.1016/j.molliq.2008.06.004
M3 - Article
AN - SCOPUS:84962419371
SN - 0167-7322
VL - 145
SP - 152
EP - 157
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
IS - 3
ER -