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Aromatic Bromination of N-Phenylacetamide Inside CNTs. Are CNTs Real Nanoreactors Controlling Regioselectivity and Kinetics? A QM/MM Investigation

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Published in 2017 at "Journal of Physical Chemistry C"

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