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dc.contributor.authorMohammad-Hasani, Elham-
dc.contributor.authorBeyramabadi, S Ali-
dc.contributor.authorPordel, Mehdi-
dc.identifier.issn0975-0975(Online); 0376-4710(Print)-
dc.description.abstractThe 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.en_US
dc.publisherNISCAIR-CSIR, Indiaen_US
dc.rights CC Attribution-Noncommercial-No Derivative Works 2.5 Indiaen_US
dc.sourceIJC-A Vol.56A(06) [June 2017]en_US
dc.subjectTheoretical chemistryen_US
dc.subjectDensity functional theory calculationsen_US
dc.subjectNon-covalent interactionsen_US
dc.subjectPolarizable continuum modelen_US
dc.subjectCarbon nanotubesen_US
dc.subjectIron oxideen_US
dc.titleTautomerism and non-covalent interactions of flucytosine with armchair (5,5) SWCNT and γ-Fe2O3 nanoparticles: A DFT studyen_US
Appears in Collections:IJC-A Vol.56A(06) [June 2017]

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