Molecular structure of calcium, magnesium, strontium and barium m-nitrobenzoates

Issue title: From Molecule to Tissue: XIII European Conference on the Spectroscopy of Biological Molecules, Palermo, Italy, August 28–September 2, 2009, Part 2 of 2

Article type: Research Article

Authors: Samsonowicz, Mariola

Affiliations: Department of Chemistry, Bialystok Technical University, Zamenhofa 29, 15-435 Bialystok, Poland. Tel.: +48 085 746 97 95; E-mail: m.samsonowicz@pb.edu.pl

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.

Keywords: Calcium, magnesium, strontium, barium m-nitrobenzoates, FT-IR, DFT, molecular structure

DOI: 10.3233/SPE-2010-0443

Journal: Spectroscopy, vol. 24, no. 3-4, pp. 433-437, 2010