Halobenzene activation by heterofullerenes: computational investigation of oxidative addition activity

Potential of Pd‐ and Ni‐substituted fullerenes for oxidative addition of halobenzenes was investigated using density functional theory. The metal centers in the catalysts were found to be the potential reaction sites. Adsorption of halobenzenes was mildly exergonic over both the compounds. Activation of all halobenzenes was observed over both the compounds. Oxidative addition of C₆H₅I was found to be the least energy intensive process with a free energy requirement that was 3 times smaller than that for C₆H₅F over C₅₉Pd. Activities of both the catalysts were found to be comparable with the end products differing in the coordination of phenyl ring with the heterofullerenes.