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

Ali Ahmadi Peyghan and Maziar Noei

Chemistry Department, Central Tehran Branch, Islamic Azad University, Tehran, Iran



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

Full paper is available at

DOI: 10.2478/s11696-013-0448-z


Chemical Papers 68 (3) 409–416 (2014)

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