Investigation of Electronic and Spectroscopic Properties of Phosphosilicate Glass Molecule (BioGlass 45S5) and Ti-BioGlass 45S5 by Quantum Programming
Küçük Resim Yok
Tarih
2023
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Eurasian Science Society (ESS)
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In 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.
Açıklama
Anahtar Kelimeler
Dos, Fmo, Ftir, Homo-Lumo, Nmr, Phosphosilicate, Uv-Spectroscopy
Kaynak
Journal of Chemistry Letters
WoS Q Değeri
Scopus Q Değeri
N/A
Cilt
4
Sayı
4
