Theoretical and experimental studies on binding mode of 3,5-pyrazoledicarboxylic acid in its new La(III) complex
作者： Niculina Peica , Irena Kostova , Wolfgang Kiefer
DOI: 10.1016/J.CHEMPHYS.2006.01.017
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摘要: Abstract A new La(III) complex with 3,5-pyrazoledicarboxylic acid (HPy) was synthesized and characterized elemental analysis, IR, Raman spectroscopies. Significant differences in the IR spectra of were observed as compared to ligand. The metal–ligand binding mode studied on basis theoretical experimental data. B3PW91 B3LYP methods 6-311++G∗∗ LANL2DZ sets successfully applied study molecular vibrational structures well conformational behavior neutral ligand its complex. calculations HPy suggested bidentate through carboxylic oxygens. Detailed analysis La(III)–Py systems based both calculated confirmed mode. density functional theory (DFT) geometries, harmonic wavenumbers including scattering activities for good agreement data, a complete assignment being proposed.
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