Conspectus Classical education in organic chemistry and catalysis, not the least my own,
has centered on two-electron transformations, from nucleophilic attack to oxidative addition …

A set of five DFT reactivity indices, namely, the global electrophilicity ω° and nucleophilicity
N° indices, the radical Parr function P° k, and the local electrophilicity ω° k and …

The surprising acceleration of the addition of electron-rich radicals to α, β-unsaturated 2-acyl
imidazoles by a chiral-at-metal rhodium catalyst is investigated. M06/Lanl2DZ (Rh), 6-31G …

Investigations into the selectivity of intermolecular alkyl radical additions to C–O-vs. C–C-
double bonds in α, β-unsaturated carbonyl compounds are described. Therefore, a …

Addition reactions have been proposed as a significant pathway for coke formation in the
liquid-phase cracking of heavy oils and bitumens. In order to study the kinetics of olefin …

Visible-light photocatalyzed (VLPC) late-stage C–H functionalization is a powerful addition
to the chemical synthesis toolkit. VLPC has a demonstrated potential for discovery of elusive …

In this study, for the first time inverse design was applied to search for the intrinsically most
stable radical system in a predefined chemical space of enormous size by scanning in a …

Using photochemical electron transfer, N, N-dimethylnaphthylamine derivatives are added
to α, β-unsaturated carboxylates. The addition takes place exclusively in the α-position of …

An electrophilicity scale for radicals in solution is reported using the electrophilicity index, an
important quantity in conceptual density functional theory. Five different solvents were …

This work deals with the Fukui and dual reactivity descriptors within the framework of the
spin-polarized density functional theory. The first and second derivatives of the electron …