DFT Study and Comparison between B6C4Si and C16 Clusters as a Vitamin C Carrier

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

T. Ardalan ¹ , M. Monajjemi ² , H. Aghaie ³ , P. Ardalan ⁴

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تاریخ دریافت : 1394/02/14 تاریخ پذیرش : 1394/02/14 تاریخ انتشار : 1391/05/11

کلید واژه: DFT study, NMR parameters, Vitamin C, HOMO- LUMO gap,

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.