Linearity and the unimportance of tunnelling in hydride transfer: ab initio MO studies
Abstract
Ab initio quantum-chemical characterisation of the activated complex for hydride transfer from methylamine to methyleneammonium reveals an essentially linear C ⋯ H ⋯ C linkage and a negligible tunnelling correction to the primary deuterium kinetic isotope effect; this suggests that non-linearity and barrier-tunnelling are not intrinsic features of hydride-transfer processes.