DOI: 10.1039/d6sc04421b ISSN: 2041-6520
Computational prediction of substrate scope of a homogeneous catalyst: the case of metal-free C–H borylation by a frustrated Lewis pair catalyst
Jacob M. Nielsen, Maria H. Rasmussen, Jan H. JensenPredicting substrate scope in catalytic reactions from first principles requires evaluating not only the lowest-energy productive pathway, but also competing processes that can suppress turnover.