Mesoporous materials, Mesoporous silica, Silica, SBA-15, Functionalized SBA-15, Drug delivery

Mohammad-Hasani, Elham ; Beyramabadi, S. Ali ; Pordel, Mehdi

Abstract

The structural parameters, energetic behavior and natural bond orbital analysis of flucytosine, as well as its tautomerization mechanism are explored theoretically using density functional theory calculations. The PCM model has been adopted to consider the solvent effects. Due to the large HOMO-LUMO energy gap, the flucytosine molecule is highly stable. The non-covalent interactions of the most stable tautomer of flucytosine with the armchair (5,5) single wall carbon nanotube and the magnetic γ-Fe2O3 nanoparticle have been explored. Intramolecular hydrogen bonds play an essential role in stability of the non-covalent interactions between the flucytosine molecule and the γ-Fe2O3 nanoparticle.

 


Keyword(s)

Theoretical chemistry, Density functional theory calculations, Non-covalent interactions, Polarizable continuum model, Nanoparticles, Carbon nanotubes, Flucytosine, Iron oxide

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