ISSN print edition: 0366-6352
ISSN electronic edition: 1336-9075
Registr. No.: MK SR 9/7

Published monthly
 

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

 

E-mail: ahmadi.iau@gmail.com

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 www.springerlink.com.

DOI: 10.2478/s11696-013-0448-z

 

Chemical Papers 68 (3) 409–416 (2014)

Saturday, August 08, 2020

IMPACT FACTOR 2019
1.680
SCImago Journal Rank 2019
0.331
SEARCH
Advanced
VOLUMES
© 2020 Chemical Papers