Spectroscopic Properties and Computational Studies of Phosphosilicate-Doped Compounds Including (F, Cl, Br)

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dc.contributor.authorKareem, Rebaz Obaid
dc.contributor.authorMohammed, Bast Ahmed
dc.contributor.authorKebiroğlu, Mehmet Hanifi
dc.contributor.authorHamad, Othman Abdulrahman
dc.date.accessioned2026-06-19T06:32:04Z
dc.date.available2026-06-19T06:32:04Z
dc.date.issued2024
dc.departmentMalatya Turgut Özal Üniversitesi
dc.description.abstractIn this work, we added Cl, Br, and F atoms to the phosphate-silicate (PHS) molecule using the density functional theory (DFT) approach using a 6-31G basis set and the B3LYP level of theory. Numerous characteristics, including HOMO-LUMO, reduced density gradient (RDG), density of states (DOS), non-covalent interaction (NCI) theory, and molecular electrostatic potential (MEP) maps, were determined. The PHS molecule was found to have the higest softness (0.330 eV-1) and electronegativity (5.117 eV), along with a lower energy gap (3.029 eV). These features point to improved inhibitor efficiency, polarizability, and higher chemical activity. On the other hand, it also implies that compounds with pure PHS are less stable when analyzed through the lens of density functional theory, which results in a greater degree of chemical reactivity. © 2024, Eurasian Science Society (ESS). All rights reserved.
dc.description.sponsorshipHalabja University
dc.identifier.doi10.22034/jchemlett.2024.467720.1212
dc.identifier.endpage167
dc.identifier.issn2821-0123
dc.identifier.issue3
dc.identifier.scopus2-s2.0-105015551250
dc.identifier.scopusqualityN/A
dc.identifier.startpage159
dc.identifier.urihttps://doi.org/10.22034/jchemlett.2024.467720.1212
dc.identifier.urihttps://hdl.handle.net/20.500.12899/4928
dc.identifier.volume5
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.subjectDft
dc.subjectNci
dc.subjectPhosphatesilicates
dc.subjectRdg
dc.subjectUv
dc.titleSpectroscopic Properties and Computational Studies of Phosphosilicate-Doped Compounds Including (F, Cl, Br)
dc.typeArticle

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