DFT Study and Comparison between B6C4Si and C16 Clusters as a Vitamin C Carrier
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چکیده مقاله:
In this study the chemical properties of B6C4Si and C16 Clusters connected vitamin C have been investigated using density functional theory (DFT). NMR parameters and HOMO- LUMO Gap energy are calculated by using density functional method (B3LYP) with 6-311G* basis set. Calculations show that HOMO- LUMO Gap energy of vitamin C decreases after connecting to B6C4Si or C16 cluster decreasing of HOMO- LUMO Gap energy, causes that vitamin C can act better as an electron donor and antioxidant. The NMR results show that vitamin C connects stronger to B6C4Si cluster in negative charges than positive charge. Thus by creating a negative field, vitamin C can be connected to the B6C4Si cluster and delivered easily by a positive filed. But for C16 cluster, the NMR results are quite different.
منابع مشابه
dft study and comparison between b6c4si and c16 clusters as a vitamin c carrier
in this study the chemical properties of b6c4si and c16 clusters connected vitamin c have been investigated using density functional theory (dft). nmr parameters and homo- lumo gap energy are calculated by using density functional method (b3lyp) with 6-311g* basis set. calculations show that homo- lumo gap energy of vitamin c decreases after connecting to b6c4si or c16 cluster decreasing of hom...
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عنوان ژورنال
دوره 9 شماره 2
صفحات 103- 116
تاریخ انتشار 2012-08-01
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