THEORETICAL MODELLING OF NUCLEAR RESONANCE VIBRATIONAL SPECTRA OF COMPLEX MOLECULES

Abstract

The vibrational spectrum of an   complex was calculated by Density functional Theory (DFT) frequency calculation and are optimized using the BP86 or B3LYP functionals and TZVP basis. Using a DFT approach, the normal mode composition factors and vibrational frequencies have been determined, and the nuclear resonance vibrational spectroscopy (NRVS) spectra have been fitted and simulated. The strong correlation between the experimental and calculated spectra allows for a clear interpretation of the NRVS data. These data provide important spectroscopic markers for high-valent Fe species and demonstrate the utility of this technique for the determination of Fe dynamics.