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

Basit Öğe Kaydı
dc.contributor.authorKebiroğlu, Mehmet Hanifi
dc.contributor.authorKareem, Rebaz Obaid
dc.contributor.authorHamad, Othman Abdulrahman
dc.date.accessioned2026-06-19T06:32:03Z
dc.date.available2026-06-19T06:32:03Z
dc.date.issued2023
dc.departmentMalatya Turgut Özal Üniversitesi
dc.description.abstractIn 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.
dc.identifier.doi10.22034/jchemlett.2024.416584.1138
dc.identifier.endpage210
dc.identifier.issn2821-0123
dc.identifier.issue4
dc.identifier.scopus2-s2.0-105015539249
dc.identifier.scopusqualityN/A
dc.identifier.startpage200
dc.identifier.urihttps://doi.org/10.22034/jchemlett.2024.416584.1138
dc.identifier.urihttps://hdl.handle.net/20.500.12899/4927
dc.identifier.volume4
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherEurasian Science Society (ESS)
dc.relation.ispartofJournal of Chemistry Letters
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_Scopus_20260612
dc.subjectDos
dc.subjectFmo
dc.subjectFtir
dc.subjectHomo-Lumo
dc.subjectNmr
dc.subjectPhosphosilicate
dc.subjectUv-Spectroscopy
dc.titleInvestigation of Electronic and Spectroscopic Properties of Phosphosilicate Glass Molecule (BioGlass 45S5) and Ti-BioGlass 45S5 by Quantum Programming
dc.typeArticle

Dosyalar

Koleksiyon

Scopus İndeksli Yayınlar Koleksiyonu