https://www.selleckchem.com/pr....oducts/reparixin-rep
Density functional theory (DFT) calculations on the m-CPBA adduct complexes show that the ligand-field-splitting energy increases with an increase of the ring size of the diamine moiety, as in the case of the starting copper(II) complexes, which enhances the reactivity of the m-CPBA adduct complexes. The reasons for such different reactivities of the m-CPBA adduct complexes are evaluated by using DFT calculations.The efficient implementation of the TWOE program for evaluating the atomic and interatomic energy components at
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