Rebaz Obaid Kareem - Halabja University
Hanifi Kebiroglu - Fırat University
Othman Hamad - Raparin University

In this study, when a Ti atom is added to Phosphosilicate (BioGlass ۴۵S۵), its characterization is investigated using quantum chemical calculations. The ground-state molecular geometry and Ti-bonded molecule of the Phosphosilicate were optimized using the STO-۳G base-set HF method. Natural bond trajectories, Mulliken atomic charge distribution analysis, intramolecular charge transfers, and intramolecular interactions were confirmed. Boundary molecular orbitals are drawn, and the relevant global quantities (electronic chemical potential, electrophilicity index, HOMO, and LUMO energy eigenvalues) were calculated at the B۳LYP/STO-۳G theory level. İn the DOS result, doping the molecules with Ti compound lowered the band gap energy from ۵.۹۸ eV to ۵.۷۷ eV, while increasing electronegativity and softness from ۱.۲۵ to ۱.۸۴ Ev, and ۰.۱۶۰ to ۰.۱۷۰ eV. The Phosphosilicate structure's ۱۷۶ nm peak energy is ۱۱,۹۶۲ eV, according to UV–Visible Analysis. NMR shows eight peaks of the chemical shift values of the (H, O, P, and Si) molecule both Phosphosilicate and Ti-Phosphosilicate. Peak number ۱۸ and frequency ۵۰۴ cm-۱ represent the maximum intensity in the FTIR. Some examples of thermodynamic quantities include entropy (S), molar heat capacity (Cv), and thermal energy (E). The molecular electrostatic potential map (MEP) was simulated. According to MEP the negative-charged electrophilic reactivity region of the molecule is orange-red. Blue represents the positively charged nucleophilic reactive zone.

Phosphosilicate, HOMO-LUMO, DoS, FTIR, UV-spectra