Kebiroğlu, Mehmet HanifiKareem, Rebaz ObaidHamad, Othman Abdulrahman2026-06-192026-06-1920232821-0123https://doi.org/10.22034/jchemlett.2024.416584.1138https://hdl.handle.net/20.500.12899/4927In this study, when a Ti atom is added to Phosphosilicate (BioGlass 45S5), its characterization is investigated using quantum chemical calculations. The STO-ground-state molecular 3G base-set HF approach was used to ensure that the shape of both Phosphosilicate and titanium Phosphosilicate (Ti-Phosphosilicate) was optimized. Many other quantum chemical properties were determined, such as the energy gap (EHOMO-ELUMO ), electronic properties, global reactivity, molecule electrostatic potential (MEP) on surfaces, and nuclear magnetic resonance (NMR), FT-IR were calculated at the B3LYP/STO-3G theory level. NMR shows eight peaks of the chemical shift values of the (H, O, P, and Si) molecule both Phosphosilicate and Ti-Phosphosilicate. Some examples of thermodynamic quantities include entropy (S), molar heat capacity (Cv), and thermal energy (E). According to MEP the negative-charged electrophilic reactivity region of the molecule is orange-red. Blue represents the positively charged nucleophilic reactive zone. The HOMO and LUMO energy gaps were smaller in Ti-Phosphosilicate, indicating that the moleculee under study had major chemical reactivity, biological activity, and polarizing ability. © 2023, Eurasian Science Society (ESS). All rights reserved.eninfo:eu-repo/semantics/closedAccessDosFmoFtirHomo-LumoNmrPhosphosilicateUv-SpectroscopyArticle10.22034/jchemlett.2024.416584.1138442002102-s2.0-105015539249N/A