Abstract
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.
Highlights
The metal–carboxylate complexes are used as model systems for the metal-active sites in bioinorganic chemistry to their usefulness as novel materials in materials science
Magnesium, strontium and barium m-nitrobenzoates were prepared by dissolving the powder of m-nitrobenzoic acid in the water solution of the appropriate metal hydroxide in a stoichiometric ratio (2:1)
Comparing the bond lengths in aromatic ring one can observe that the values of differences between the bonds decrease in the series Mg > Ca > Sr > Ba m-nitrobenzoates
Summary
The metal–carboxylate complexes are used as model systems for the metal-active sites in bioinorganic chemistry to their usefulness as novel materials in materials science. Nitroaromatics are important priority pollutants entering the environment primarily through anthropogenic activities associated with the industrial production of dyes, explosives, pesticides, insecticides and pharmaceuticals. Discharge of these compounds into the environment poses serious health hazards as they are mutagenic and bioaccumulate in the food chain [6]. It seems to be interested to study the alkaline earth metal nitrobenzoates, in which above mentioned properties are connected. In this paper the effect of alkaline earth elements on the electronic structure of m-nitrobenzoic acid is presented
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