DFT Study and Comparison between B6C4Si and C16 Clusters as a Vitamin C Carrier
الموضوعات : Journal of Physical & Theoretical Chemistry
T. Ardalan
1
(-)
M. Monajjemi
2
(-)
H. Aghaie
3
(-)
P. Ardalan
4
(-)
الکلمات المفتاحية: DFT study, NMR parameters, Vitamin C, HOMO- LUMO gap,
ملخص المقالة :
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.
