Spectroscopic and theoretical analysis of Pd2+−Cl−−H2O system

• Pd2+−Cl-−H2O system was investigated.
• Using TD-DFT the UV-Vis spectra were calculated.
• Speciation of the system was performed.

Time dependent density functional theory (TD-DFT) and spectrophotometric methods were used for speciation analysis in Pd2+−Cl−−H2O system. It was shown, that there is an excellent harmony between TD-DFT calculated UV-VIS spectra end those registered using spectrophotometric method. It was shown, that for simple electrolyte, a several different form of Pd(II) appears simultaneously. Thanks to TD-DFT method, it was possible to deconvolution experimental UV-VIS spectrum and determination which form of Pd(II) complexes are present in the solution.

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