Cofactor-mimetic aerobic oxidation has conceptually merged with catalysis of syngas
reactions to form a wide range of Markovnikov-selective olefin radical …

Conspectus The implementation of any chemical reaction in a structurally complex setting
(King, SMJ Org. Chem. 2014, 79, 8937) confronts structurally defined barriers: steric …

Partially fluorinated alkanes, arenes, and alkenes can be transformed by a variety of
transition metal and lanthanide systems. Although the C–H bond is weaker than the C–F …

Alkanes constitute the cheapest and most abundant feedstock for organic chemicals.
However, the redistribution of CsC and CsH bonds in hydrocarbons into more sophisticated …

A family of segmented all-electron relativistically contracted (SARC) basis sets for the
elements Hf− Hg is constructed for use in conjunction with the Douglas− Kroll− Hess (DKH) …

DFT calculations are reported of the energetics of C− H oxidative addition of benzene and
fluorinated benzenes, ArFH (ArF= C6F n H5− n, n= 0− 5) at ZrCp2 (Cp= η5-C5H5), TaCp2H …

The mechanisms of Ni-catalyzed C–H arylation, alkylation, and sulfenylation with N, N-
bidentate directing groups are investigated using density functional theory (DFT) …

The recently developed correlation consistent Composite Approach for transition metals
(ccCA-TM) was utilized to compute the thermochemical properties for a collection of 225 …

The use of first-row transition metals for the catalytic reduction of carbonyl functionalities has
become increasingly important in homogeneous catalysis. This Perspective examines the …

Proton-coupled electron transfers (PCET) are unconventional redox processes in which an
electron and proton are exchanged together in a concerted elementary step. While these …