Lattice Dynamical Investigations of Raman and IR Modes in Inorganic Complexes: Theoretical and Experimental Analysis of Vibrational Properties

Abstract

This research paper investigates the lattice dynamics and vibrational properties of selected inorganic complexes using Raman and infrared (IR) spectroscopy. Three representative complexes, namely, MOF-5, Ni(ClO_4)_2·6H_2O, and Na_2Ti_6O_13, were chosen to demonstrate the application of these spectroscopic techniques. The experimental results are supported by theoretical calculations based on density functional theory (DFT) and density functional perturbation theory (DFPT). The vibrational modes and assignments are discussed in detail for each complex, along with a comparison of the experimental and theoretical results. This research not only provides a better understanding of the lattice dynamics and vibrational properties of these inorganic complexes but also sets the stage for future investigations on other similar systems.