EPR spectroscopic study of the reaction of ground-state aluminium atoms with cyclic alcohols in a rotating cryostat

Abstract

Ground-state Al atoms were reacted with the cyclic alcohols, cyclohexanol and 1-methylcyclohexanol, in an adamantane matrix, in a rotating cryostat at 77 K. Magnetic parameters determined from the electron paramagnetic resonance (EPR) spectra given by Al atoms and cyclohexanol are consistent with the formation of O–H and C–C insertion products whereas only a C–C insertion product was observed for 1-methylcyclohexanol. Various density functional theory (DFT) approaches were used to calculate the Al hyperfine interactions (hfi) of the O–H insertion product, and we discuss how well these results relate to the experimental value.