ELECTRONIC STRUCTURE OF DIAQUABIS (P-CHLORO-PHENOXYACETATO) COPPER(II) COMPLEX BY DFT METHOD

On the base of p-chlorophenoxyacetic acid and copper sulphate (II) has been obtained early described coordination compound [Cu(4-D) 2 (H 2 O) 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 m...

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Bibliographic Details
Main Authors: Bekmurod Khurramovich Alimnazarov, Jamshid Mengnorovich Ashurov, Alisher Gulumbaevich Eshimbetov
Format: Article in Journal/Newspaper
Language:English
Published: Zenodo 2022
Subjects:
Chlorophenoxy herbicides
p-chlorophenoxyacetic acid
copper (II) complex
X-Ray
DFT
electronic structure
Orca
Online Access:https://doi.org/10.5281/zenodo.7459714
Description
Summary:On the base of p-chlorophenoxyacetic acid and copper sulphate (II) has been obtained early described coordination compound [Cu(4-D) 2 (H 2 O) 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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