Abstract: Constructed 11 different configuration of (Salen)Co(III) activator,used the HyperChem software to calculate the frontier orbital energy, then compared the result with the date of hydrolytic kinetic resolution (HKR),investigated the relationship between the EHOMO and the reaction time with the different configuration of (Salen)Co(III) activator, it was found that there was excellent linear correlation between catalytic activity and frontier orbital energy, if the EHOMO was lower, the recation time was more.
Keywords:(Salen)Co(III) Catalyst; Quantum chemistry; Orbital energy; Theory investigation