The electronic structure of N,N′-bis(3,5-di- tert-butylsalicylidene)-1,2-cyclohexane-diamino cobalt(II)

Abstract

A combined electron paramagnetic resonance (EPR) and density functional theory (DFT) investigation of the N,N′-bis(3,5-di- tert-butylsalicylidene)-1,2-cyclohexane-diamino cobalt(II) complex was undertaken. This complex displays remarkable selectivity for the hydrolytic kinetic resolution of epoxides after activation with a suitable acid. The EPR data show that the complex possesses a | yz, 2 A 2〉 ground state. The nitrogen and proton hyperfine, and nitrogen nuclear-quadrupole values, obtained from HYSCORE experiments, could be interpreted using complementary DFT results. Addition of acetic acid to the cobalt(II) complex under a N 2 atmosphere, resulted in the formation of new high-spin and low-spin Co(II) species, the latter possessing a | z 2, 2 A 1〉 ground state.