“…Benfatto et al studied the coordination structure of Cu(ClO 4 ) 2 in perchloric acid and 4 M aqueous ammonia by XANES and extended X-ray absorption fine structure (EXAFS) and thought that both Cu(H 2 O) 5 2+ and Cu(NH 3 ) 5 2+ are the trigonal bipyramidal configuration. , Rode et al studied the structure of single-ammine copper(II) species by hybrid QM/MM MD simulation method at ab initio Hartree–Fock level. , The information obtained is very limited for elucidation of the extraction process of Cu(II) in ammoniacal solutions. Moreover, some reports showed that water and ammonia molecules could be coextracted into the organic phase. , Thus, the coordination state of the extracted complexes can also influence their distribution behavior. Therefore, a comprehensive understanding of coordination structure of dominant copper species in both ammoniacal solutions and the extracted organic phase is crucial to elucidate extraction mechanism and improve extractant formula. , …”