Optimized geometries for cDDP.
Room-temperature FT-Raman spectra of solid cDDP, in the 70–1800 and spectral regions. Some regions are expanded in order to allow the visualization of spectral details otherwise undetectable. The wavenumbers indicated are used for the accuracy evaluation of the calculated vibrational frequencies.
Schematic representation of the atom motions involved in the low-frequency vibrational modes of cDDP. The nomenclature used throughout the discussion is indicated.
List of theoretical levels considered in this study for the Pt ligands, as well as the corresponding nomenclature used throughout the text and tables.
Calculated relative energies for the three conformations of cDDP (Fig. 1), using the all-electron basis sets at the nonmetal atoms and LANL2DZ, augmented with an -polarization function at the valence shell, at the Pt atom. The calculated values after zpve correction are presented in parentheses when the conformation was found to be a real minimum in the potential energy surface. In the case of the DFT results, the values are those obtained by using the FineGrid option.
Calculated structural parameters (distances in picometers and angles in degrees) for the lowest-energy minimum predicted for cDDP (geometry cDDP1), using the all-electron basis sets at the nonmetal atoms and LANL2DZ, augmented with an -polarization function at the valence shell, at the Pt atom. In the case of the DFT results, the values are those obtained by using the FineGrid option.
Central processor unit time (CPUT) required for a vibrational frequency calculation using the all-electron basis sets at the nonmetal atoms and LANL2DZ at the Pt atom. NO and YES stand, respectively, for without and with an -polarization function at the Pt-valence shell (using the FineGrid option in the DFT calculations); UFG represents the UltraFineGrid option, in the DFT calculations (with no polarization function at the Pt-valence shell).
Calculated harmonic vibrational frequencies for cDDP, after scaling according to the factors contained in Table SVg.
Calculated low-frequency vibrational modes (below ) for cDDP. The individual scaling factors, determined through Eq. (3), are included in parentheses.
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