We present an update and revision to our 2010 review on the topic of proton-coupled
electron transfer (PCET) reagent thermochemistry. Over the past decade, the data and …

Abstract “Give us insight, not numbers” was Coulson's admonition to theoretical chemists.
This Review shows that the valence bond (VB)‐model provides insights and some good …

Many chemical reactions involve one or more changes in the total electronic spin of the
reacting system as part of one or more elementary steps. Computational and theoretical …

Over the past decades metalloenzymes and their synthetic models have emerged as an
area of increasing research interest. The metalloenzymes and their synthetic models oxidize …

Effective strategies for designing Fe (II) coordination complexes with specifically tailored
spin-state energetics can lead to advances in many areas of inorganic and materials …

The prevalence of hydrogen atom transfer (HAT) reactions in chemical and biological
systems has prompted much interest in establishing and understanding the underlying …

The mononuclear hydroxomanganese (III) complex,[MnIII (OH)(dpaq)]+, which is supported
by the amide-containing N5 ligand dpaq (dpaq= 2-[bis (pyridin-2-ylmethyl)] amino-N …

The mechanisms of trifluoromethylation with hypervalent iodine trifluoromethylation reagent
(Togni's reagent 1) have been comprehensively studied by density functional theory (DFT) …

The dehydrogenation of n-hexane and cycloalkanes giving n-hexene and cycloalkenes has
been observed in the reaction of such hydrocarbons with hydrogen peroxide, in the …

We report the synthesis and characterization of a mononuclear nonheme cobalt (III)-imidyl
complex,[Co (NTs)(TQA)(OTf)]+(1), with an S= 3/2 spin state that is capable of facilitating …