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DFT study on [4+2] and [2+2] cycloadditions to [60] fullerene

  • Ali Peyghan EMAIL logo and Maziar Noei
Published/Copyright: November 15, 2013
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Chemical Papers
From the journal Chemical Papers Volume 68 Issue 3

Abstract

The functionalisation of C60 fullerene with 2,3-dimethylene-1,4-dioxane (I) and 2,5-dioxabicyclo [4.2.0]octa-1(8),6-diene (II) was investigated by the use of density functional theory calculations in terms of its energetic, structural, field emission, and electronic properties. The functionalisation of C60 with I was previously reported experimentally. The I and II molecules are preferentially attached to a C—C bond shared and located between two hexagons of C60 via [4+2] and [2+2] cycloadditions bearing reaction energies of −15.9 kcal mol−1 and −72.4 kcal mol−1, respectively. The HOMO-LUMO energy gap and work function of C60 are significantly reduced following completion of the reactions. The field electron emission current of the C60 surface will increase after functionalisation of either the I or II molecule.

Keywords: density functional; nanostructure; chemical functionalisation; ab initio; diene

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Published Online: 2013-11-15
Published in Print: 2014-3-1

© 2013 Institute of Chemistry, Slovak Academy of Sciences

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https://doi.org/10.2478/s11696-013-0448-z
Keywords for this article
density functional; nanostructure; chemical functionalisation; ab initio; diene

Articles in the same Issue

  1. Analytical protocol for investigation of zinc speciation in plant tissue
  2. Assessment of waxy and non-waxy corn and wheat cultivars as starch substrates for ethanol fermentation
  3. Effect of quaternary ammonium silane coating on adhesive immobilization of industrial yeasts
  4. Modeling of supercritical fluid extraction of flavonoids from Calycopteris floribunda leaves
  5. Determination of limiting current density for different electrodialysis modules
  6. Dyeing of multiple types of fabrics with a single reactive azo disperse dye
  7. Physicochemical fractionation of americium, thorium, and uranium in Chernozem soil after sharp temperature change and soil drought
  8. Ultra-trace determination of Pb(II) and Cd(II) in drinking water and alcoholic beverages using homogeneous liquid-liquid extraction followed by flame atomic absorption spectrometry
  9. Synthesis, thermal stability, electronic features, and antimicrobial activity of phenolic azo dyes and their Ni(II) and Cu(II) complexes
  10. Inhibition of copper corrosion in acidic sulphate media by eco-friendly amino acid compound
  11. Formation of nanostructured polyaniline by dopant-free oxidation of aniline in a water/isopropanol mixture
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