| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1232084 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2013 | 11 Pages |
The influence of alkaline earth metal ions on the electronic system of 4-nitrobenzoic acid was studied in this paper. The vibrational (FT-IR) and NMR (1H and 13C) spectra were recorded for 4-nitrobenzoic acid (4-nba) and its salts (4-nb). The assignment of vibrational spectra was done. Some shifts of band wavenumbers in alkaline earth metal 4-nitrobenzoates spectra were observed in the series from magnesium to barium salts. Good correlations between wavenumbers of the vibrational bands in the IR spectra of studied salts and ionic potential, electronegativity, inverse of atomic mass, ionic radius and ionization energy of studied metals were found. The regular changes in the chemical shifts of protons (1H NMR) and carbons (13C NMR) in the series of studied salts were also observed. Optimized geometrical structures of studied compounds were calculated by B3LYP method using 6-311++G** as well as LANL2DZ basis sets. Theoretical wavenumbers and intensities in IR and chemical shifts in NMR spectra were also obtained. The calculated parameters were compared with experimental data of studied compounds.
Graphical abstractThe formula of 4-nitrobenzoate molecule.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The influenced of alkaline earth metal on 4-nitrobenzoic acid molecule was discussed. ► The ionic potential of metal have the greatest influence on the vibrational structure of molecules. ► The assignment of vibrational spectra of magnesium, calcium, strontium and barium 4-nitrobenzoates was done. ► Optimized geometrical structures of studied compounds, atomic charges on the atoms, and NMR and IR spectra were calculated. ► The theoretical parameters were compared with experimental characteristic of studied compounds.
