Density functional theory (DFT) study of C7 Si5 Ge3 cluster as a novel material for vitamin C nano carrier
Yazarlar (4)
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | AFRICAN JOURNAL OF MICROBIOLOGY RESEARCH (Q4) | ||
| Dergi ISSN | 1996-0808 Dergi Bilgileri (2011) | ||
| Makale Dili | İngilizce | Basım Tarihi | 10-2011 |
| Cilt / Sayı / Sayfa | 5 / 23 / 3870–3879 | DOI | – |
| Makale Linki | https://www.researchgate.net/profile/Majid-Monajjemi/publication/257140910_Density_functional_theory_DFT_study_of_C7_Si5_Ge3_cluster_as_a_novel_material_for_vitamin_C_nano_carrier/links/57677bdb08ae421c448c5131/Density-functional-theory-DFT-study-of- | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| In the present study, structural properties of C7 Si5 Ge3 cluster and interaction between this cluster and vitamin C have been studied extensively utilizing density functional theory (DFT) employing B3LYP exchange correlation. Nuclear magnetic resonance (NMR) properties are calculated by using density functional method (B3LYP) with 6-31G, 6-311G* and cc-pvdz as basis sets. Also natural bond orbital (NBO) analysis has been performed for C7 Si5 Ge3 cluster and C7 Si5 Ge3 inside vitamin C. Our results indicate that vitamin C can form stable bindings with C7 Si5 Ge3 cluster through oxygen (O) active site. Thus, we arrive at the prediction that the C7 Si5 Ge3 cluster can be implemented as a novel material for drug delivery applications. |
| Anahtar Kelimeler |
| C-7 Si-5 Ge-3 | vitamin | nano | nuclear magnetic resonance | natural bond orbital | density functional theory |
