Published December 19, 2022
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ELECTRONIC STRUCTURE OF DIAQUABIS (P-CHLORO-PHENOXYACETATO) COPPER(II) COMPLEX BY DFT METHOD
Creators
- 1. Senior teacher of the Department of Inorganic and Analytical Chemistry Termez State University (TerSU), 190111, Republic of Uzbekistan, Termez, Barkamol Avlod str., 43.
- 2. Institute of Bioorganic Chemistry of the Uzbekistan Academy of Sciences Senior scientist of the laboratory of Complex compounds Republic of Uzbekistan, Tashkent, Mirzo Ulugbek str., 83
- 3. Institute of Bioorganic Chemistry of the Uzbekistan Academy of Sciences Senior scientist of the laboratory of Complex compounds Republic of Uzbekistan, Tashkent, Mirzo Ulugbek str., 83.
Description
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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- Journal article: 10.5281/zenodo.7459714 (DOI)