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.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry
- Materials Chemistry