Data for Comprehensive vibrational spectroscopic investigation of trans,trans,trans-[Pt(N3)2(OH)2(py)2], a Pt(IV) diazido anticancer prodrug candidate

Attenuated total reflection Fourier transform infrared (ATR-FTIR), Raman, and synchrotron radiation far-IR (SR-FIR) spectroscopies were applied to obtain highly resolved ligand and Pt-ligand vibrations for C1 and its precursors (trans-[Pt(N3)2(py)2] (C2) and trans-[PtCl2(py)2] (C3)).

Distinct IR- and Raman-active vibrational modes were assigned with the aid of density functional theory calculations, and trends in the frequency shifts as a function of changing Pt coordination environment were determined and detailed for the first time. The data provide the ligand and Pt-ligand (azide, hydroxide, pyridine) vibrational signatures for C1 in the mid- and far-IR region, which will provide a basis for the better understanding of the interaction of C1 with biomolecules.<br><br>Dataset contains following items: DFT_output_files (Gaussian 09 log format) Raw_spectral_data (ATR_FTIR & SR_FIR = OPUS format, Raman = txt format)