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Halobenzene activation by heterofullerenes: computational investigation of oxidative addition activity
Author(s) -
Padole Manjusha C.,
Deshpande Parag A.
Publication year - 2017
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.3628
Subject(s) - exergonic reaction , chemistry , oxidative phosphorylation , catalysis , density functional theory , adsorption , computational chemistry , medicinal chemistry , photochemistry , organic chemistry , biochemistry
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 C 6 H 5 I was found to be the least energy intensive process with a free energy requirement that was 3 times smaller than that for C 6 H 5 F over C 59 Pd. Activities of both the catalysts were found to be comparable with the end products differing in the coordination of phenyl ring with the heterofullerenes.