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Mariola Samsonowicz, "Molecular structure of calcium, magnesium, strontium and barium m-nitrobenzoates", Journal of Spectroscopy, vol. 24, Article ID 501245, 5 pages, 2010. https://doi.org/10.3233/SPE-2010-0443
Molecular structure of calcium, magnesium, strontium and barium m-nitrobenzoates
The effect of calcium, magnesium, strontium and barium ions on the electronic structure of m-nitrobenzoates was studied. The FT-IR spectra of m-nitrobenzoic acid and its salts were registered, assigned and analyzed. Characteristic shifts and changes in intensities of bands along the metal series were observed. The structures of m-nitrobenzoic acid and its calcium, magnesium, strontium and barium salts were optimized at the B3LYP/LANL2DZ level. Geometric aromaticity indices, atomic charges, dipole moments and energies were also calculated.
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