Experimental Studies on Isonicotinato Cadmium(II) Complex [Cd(C6H4NO2)2(H2O)4] and Density Functional Calculations

Abstract

Isonicotinato cadmium(II) complex [Cd(C 6 H 4 NO 2 ) 2 (H 2 O) 4 ] has been synthesized by hydrothermal method and characterized by elemental analysis, electronic-spectra and thermogravimetric analysis. Density functional theory (DFT) method calculations of the structure, atomic charges distribution, electronic spectra, natural population analysis and the thermodynamic properties at different temperatures have been performed. The calculated results show the electronic transitions are mainly derived from the contribution of bands π → π * and the decomposition of the title compound should first occur at the bond of Cd O, then at the bond of Cd N, which agrees very well with the experimental data.

Interplay of thermochemistry and Structural Chemistry, the journal (volume 16, 2005) and the discipline

“…Increased recognition of the role of cadmium in biological organisms initiated the study by Jian et al [156] who synthesized isonicotinato cadmium(II) complex [Cd(C 6 H 4 NO 2 ) 2 (H 2 O) 4 ] and performed its characterization using DFT calculations, electronic spectra, and thermal properties analysis. A comparison with the isomeric nicotinato and picolinato derivatives is welcomed, where we note that the latter allows for the possibility of chelate formation.…”