African Journal of
Microbiology Research

  • Abbreviation: Afr. J. Microbiol. Res.
  • Language: English
  • ISSN: 1996-0808
  • DOI: 10.5897/AJMR
  • Start Year: 2007
  • Published Articles: 5232

Full Length Research Paper

Density functional theory (DFT) study of C7 Si5 Ge3 cluster as a novel material for vitamin C nano carrier

  M. Monajjemi1*, T. Ardalan2, H. Seyed Hosseini Ghaheh2 and F. Mollaamin3  
  1Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran. 2Science and Research Branch, Islamic Azad University, Tehran, Iran. 3Department of Chemistry, Qom Branch, Islamic Azad University, Qom, Iran.  
Email: [email protected]

  •  Accepted: 23 June 2011
  •  Published: 23 October 2011

Abstract

 

In the present study, structural properties of C7 SiGecluster 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 SiGecluster and C7 SiGeinside vitamin C. Our results indicate that vitamin C can form stable bindings with C7 SiGe3 cluster through oxygen (O) active site. Thus, we arrive at the prediction that the C7 SiGecluster can be implemented as a novel material for drug delivery applications.

 

Key words: C7 SiGe3, vitamin, nano, nuclear magnetic resonance, natural bond orbital, density functional theory.