ELECTRONIC STRUCTURE OF DIAQUABIS (P-CHLORO-PHENOXYACETATO) COPPER(II) COMPLEX BY DFT METHOD
Keywords:
Chlorophenoxy herbicides, p-chlorophenoxyacetic acid, copper (II) complex, X-Ray, DFT, electronic structureAbstract
On the base of p-chlorophenoxyacetic acid and copper sulphate (II) has been obtained early described coordination compound [Cu(4-D)2(H2O)2]. Its electronic structure were studied by DFT metod using ORCA program package. The electron-donor and electron-acceptor parts of the ligand and complex molecules were determined by analysis of Malliken atomic charges and ECP surface. It was found a low-lying LUMO in the case of a metal complex in which the proportion of the d-orbital of the metal is more than 60%.
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