Spectroscopic Properties and Computational Studies of Phosphosilicate-Doped Compounds Including (F, Cl, Br)
Küçük Resim Yok
Tarih
2024
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Eurasian Science Society (ESS)
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In 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.
Açıklama
Anahtar Kelimeler
Dft, Nci, Phosphatesilicates, Rdg, Uv
Kaynak
Journal of Chemistry Letters
WoS Q Değeri
Scopus Q Değeri
N/A
Cilt
5
Sayı
3
