ISJ Theoretical & Applied Science 10(102) 2021

Philadelphia, USA

Alimnazarov, B. Kh., Ashurov, J. M., Eshimbetov, A. G., Turaev, Kh. Kh., & Ibragimov, B. T.

Electronic structure of diaquabis(p-chlorophenoxyacetato) copper(II) complex by DFT method.

Full Article: PDF

Scientific Object Identifier: http://s-o-i.org/1.1/TAS-10-102-109

DOI: https://dx.doi.org/10.15863/TAS.2021.10.102.109

Language: English

Citation: Alimnazarov, B. Kh., Ashurov, J. M., Eshimbetov, A. G., Turaev, Kh. Kh., & Ibragimov, B. T. (2021). Electronic structure of diaquabis(p-chlorophenoxyacetato) copper(II) complex by DFT method. ISJ Theoretical & Applied Science, 10 (102), 964-968. Soi: http://s-o-i.org/1.1/TAS-10-102-109 Doi: https://dx.doi.org/10.15863/TAS.2021.10.102.109

Pages: 964-968

Published: 30.10.2021

Abstract: 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%.

Key words: Chlorophenoxy herbicides, p-chlorophenoxyacetic acid, copper (II) complex, X-Ray, DFT, electronic structure.