| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1408676 | Journal of Molecular Structure | 2017 | 6 Pages |
•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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