Carbenes and nitrenes can exist in both singlet and triplet states, sometimes equally stable
and interconverting either thermally or photochemically. Many carbene and nitrene reactions …

Stereoelectronic factors account for the apparent reversal of donor–acceptor properties of a
variety of functional groups by a simple change of their orientation in space. The new …

Surface chemistry mediated direct optical patterning represents an emerging strategy for
incorporating colloidal nanocrystals (NCs) in integrated optoelectronic platforms including …

Local energy decomposition (LED) analysis decomposes the interaction energy between
two fragments calculated at the domain-based local pair natural orbital CCSD (T)(DLPNO …

Alkenes and alkynes are typical substrates used in atom transfer radical addition (ATRA)
reactions, resulting in the formation of vicinal disubstituted products. In this report …

For many thermal reactions, the effects of catalysis or the influence of solvents on reaction
rates can be rationalized by simple transition state models. This is not the case for reactions …

Carbenes are challenging molecular species for quantum chemistry because of the
energetic proximity of their singlet and triplet spin states and the sensitive dependence of …

A test set of 12 aryl carbenes (AC12) is compiled with the purpose of establishing their
adiabatic singlet–triplet energy splittings using correlated wave function based methods …

Ultrafast intersystem crossing of carbonylpyrenes in chloroform was investigated by
femtosecond pump–probe spectroscopy. When compared to the dominant fluorescence …

We report the use of halogen bonding (XB) for the generation of aryl radicals from aryl
halides under blue light irradiation and applied it in radical generation/1, 5-hydrogen-atom …