Aromatic Bromination of N-Phenylacetamide Inside CNTs. Are CNTs Real Nanoreactors Controlling Regioselectivity and Kinetics? A QM/MM Investigation
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DOI: 10.1021/acs.jpcc.7b07296
Abstract: We carried out a computational investigation on the mechanism of the bromination reaction of N-phenylacetamide inside CNTs, in water, and in an aprotic solvent (ethylbenzene). A full QM and a QM/MM approach was used. In… read more here.
Keywords: phenylacetamide inside; aprotic solvent; bromination; investigation ... See more keywords