FTIR and UV analysis of complex molecules

This study utilizes computational chemistry methods to thoroughly investigate the molecular and atomic properties of the Ca-Phosphosilicate molecule, known as BioGlass. To determine the structural properties of the molecule, geometry optimization was performed using the STO-3G basis set and the Hartree-Fock (HF) method. This optimization process includes the determination of the molecule's lowest energy conformation and the identification of electrophilic and nucleophilic regions through the HOMO-LUMO energy gap and Frontier Molecular Orbital (FMO) analysis. As part of the spectroscopic analyses, the IR and FT-Raman spectra of the molecule were theoretically calculated using the Fourier Transform Infrared (FTIR) spectroscopy technique. During this process, molecular vibration modes and the corresponding transition intensities were determined. Additionally, to gain further insight into the electronic structure of the molecule, a density of states (DOS) analysis was conducted, allowing for the examination of the nature and intensity of the transitions. The Molecular Electrostatic Potential (MEP) analysis was also performed to map the charge distribution and electrostatic potential of the molecule, providing crucial information about the reactive regions of the molecule.