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Investigation of Electronic and Spectroscopic Properties of Phosphosilicate Glass Molecule (BioGlass 45S5) and Ti-BioGlass 45S5 by Quantum Programming

Abstract

In this study, when a Ti atom is added to phosphosilicate (BioGlass 45S5), 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-3G 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 B3LYP/STO-3G theory level. In the DOS result, doping the molecules with Ti compound lowered the band gap energy from 5.98 eV to 5.77 eV, while increasing electronegativity and softness from 1.25 eV to 1.84 eV, and 0.160 eV to 0.170 eV. The phosphosilicate structure 176 nm peak energy is 11.962 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 18 and frequency 504 cm^-1 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.

Mehmet Hanifi Kebiroğlu, Rebaz Obaid Kareem*, Othman Abdulrahman Hamad

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