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Title: Tautomerism and non-covalent interactions of flucytosine with armchair (5,5) SWCNT and γ-Fe2O3 nanoparticles: A DFT study
Authors: Mohammad-Hasani, Elham
Beyramabadi, S Ali
Pordel, Mehdi
Keywords: Theoretical chemistry;Density functional theory calculations;Non-covalent interactions;Polarizable continuum model;Nanoparticles;Carbon nanotubes;Flucytosine;Iron oxide
Issue Date: Jun-2017
Publisher: NISCAIR-CSIR, India
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. In each case, the most stable form is determined. Intramolecular hydrogen bonds play an essential role in stability of the non-covalent interactions between the flucytosine molecule and the γ-Fe2O3 nanoparticle.
Page(s): 626-632
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.56A(06) [June 2017]

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