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Paper | Special issue | Vol 84, No. 2, 2012, pp.719-735
Published online, 17th August, 2011
DOI: 10.3987/COM-11-S(P)46
Computational Assessment of 1,3-Dipolar Cycloaddition of Nitrile Oxides with Ethene and [60]Fullerene

Lydia Rhyman, Sabina Jhaumeer-Laulloo, Luis R. Domingo, John A. Joule, and Ponnadurai Ramasami*

*Department of Chemistry, University of Mauritius, Réduit, Mauritius

Abstract

The 1,3-dipolar cycloaddition (1,3-DC) reactions of ethene and [60]fullerene with nitrile oxides, RCNO, have been studied in the gas phase, using DFT method at the B3LYP/6-31G(d) level. Energetics, thermodynamic and kinetic parameters have been determined at room temperature so as to investigate the effect of electron-withdrawing and electron-releasing substituents attached to the nitrile oxides on the 1,3-DCs. These parameters have been interpreted in terms of group electronegativity and reactivity indices. An atypical behavior has been observed for the 1,3-DC involving FCNO as it has some pseudodiradical character.