Record number :
2439008
Title of article :
DFT Study and Comparison between B6C4Si and C16 Clusters as a Vitamin C Carrier
Author/Authors :
Ardalan, T Department of Chemistry - Science and Research Branch - Islamic Azad University, Tehran , MonajJemi, M Department of Chemistry - Science and Research Branch - Islamic Azad University, Tehran , Aghaie, H Department of Chemistry - Science and Research Branch - Islamic Azad University, Tehran , Ardalan, P Department of Chemistry - Science and Research Branch - Islamic Azad University, Tehran
Pages :
14
From page :
103
To page :
116
Abstract :
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.
Keywords :
DFT Study , NMR Parameters , Vitamin C , HOMO- LUMO Gap
Journal title :
Astroparticle Physics
Serial Year :
2012
Link To Document :
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