The aim of our recent work on the homopolar intermolecular C-H···H-C interactions 2,3 was to use gas-phase computations to find out if, and why, those non-covalent interactions are stronger for ...

A systematic and comprehensive semiempirical, Hartree-Fock (HF) ab initio, and B3LYP density functional theory (DFT) study was conducted on the relative thermodynamic properties of various linear and ...

A leading synthetic challenge for chemists is how to precisely target a single C–H bond for reaction among many similar-looking ones in an organic molecule. Carefully crafted transition-metal ...

Carbon-hydrogen bond activation took a big step forward in 2000 when John F. Hartwig and coworkers reported an organometallic catalyst capable of directly converting normally unreactive alkanes into ...

As oil supplies shrink, chemical processes that turn coal or biomass such as corn into liquid hydrocarbons will become more important, says chemist Maurice Brookhart of the University of North ...