Photocatalysis is a method of choice for the generation reactive intermediates under mild conditions. This Review collects recent examples exploiting this manifold to generate highly aggressive halogen radicals activate C(sp3)?H bonds via Hydrogen Atom Transfer (HAT) synthetic purposes. Available strategies influence site-selectivity hydrogen atom transfer step have also been discussed.

In mass spectrometry of protonated N-phenylcinnamides, the carbonyl oxygen is the thermodynamically most favorable protonation site and the added proton is initially localized on it. Upon collisional activation, the proton transfers from the carbonyl oxygen to the dissociative protonation site at the amide nitrogen atom or the α-carbon atom, leading to the formation of important reactive interm...

Density functional theory calculations were carried out to study the interaction of heroin molecule with pristine and N-dopedTiO2 anatase nanoparticles. The oxygen atom of heroin molecule was found to be the binding site on the heroin molecule. In contrast, the binding site of TiO2 nanoparticle was positioned over the fivefold coordinated titanium atoms. The results showed that the adsorption e...

A path integral approach has been generalized for the non-relativistic electron charge transfer processes. The charge transfer-the capture of an electron by an ion passing another atom, or more generally the problem of rearrangement collisions is formulated in terms of influence functionals. It has been shown that the electron charge transfer process can be treated either as electron transition...

Molecular dynamics simulations of electron and ion transfer reactions near a smooth surface are presented, analyzing the effect of the geometrical constraint of the surface and the interfacial electric field on the relevant solvation properties of both a monovalent negative ion and a neutral atom. The simulations show that, from the solvation point of view, ion adsorption is an uphill process d...