Synthesis, Characterization, DFT Calculations, and Biological Activity of Copper(II) Complexes with 1,1,1-trifluoro-4-(2-methoxyphenyl)butan-2,4-dione Full article
Journal |
Journal of Molecular Structure
ISSN: 0022-2860 |
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Output data | Year: 2019, Volume: 1176, Pages: 515-528 Pages count : 14 DOI: 10.1016/j.molstruc.2018.08.112 | ||||||||||||
Tags | Diketone; Copper complex; Biological study; Phytopathogen | ||||||||||||
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Abstract:
In the present work, complex formation equilibria between copper(II) and 1,1,1-trifluoro-4-(2-
methoxyphenyl)butan-2,4-dione (1) have been investigated by UVevis spectroscopy in ethanol/0.01M
NEt4NO3 as an ionic strength adjuster at 25 C. The composition of the complex in solution was determined
using Job's plot and molar ratio method. Four single crystals of copper complexes CuL2(DMF) (2), CuL2 (3), CuL2(DMSO)2 (4) and CuL2(DMSO) (5), which include the ligand molecules in the cis- and transconformations,
respectively, were obtained. The complexes were characterized with FT-IR spectroscopy, elemental analysis, and X-ray crystallography. In the complexes 2 and 5, the copper atoms adopt distorted square pyramidal coordination polyhedra formed by oxygen atoms, whereas the geometry around the copper atom in the complexes 3 and 4 can be described as square planar and square bipyramidal, respectively. CueO bond lengths were calculated within the density functional theory using two different functionals, viz., BP86 and B3LYP, in combinations with Ahlrichs and Pople basis sets to be compared with each other and with experimentally determined values. Compounds 1e4 were tested for their in vitro
antimicrobial activity and found active to a variable extent. According to measured minimum inhibitory concentrations (MIC), the title complexes show comparable or higher activity against bacteria and yeast with respect to the free ligand. It was shown that the biological activity is induced by intact complexes and is not resulted from the complex decomposition into copper(II) ions and the free ligand.
Cite:
Khamidullina L.A.
, Puzyrev I.S.
, Glukhareva T.V.
, Shatunova S.A.
, Slepukhin P.A.
, Dorovatovskii P.V.
, Zubavichus Y.V.
, Khrustalev V.N.
, Fan Z.
, Kalinina T.A.
, Pestov A.V.
Synthesis, Characterization, DFT Calculations, and Biological Activity of Copper(II) Complexes with 1,1,1-trifluoro-4-(2-methoxyphenyl)butan-2,4-dione
Journal of Molecular Structure. 2019. V.1176. P.515-528. DOI: 10.1016/j.molstruc.2018.08.112 WOS Scopus РИНЦ
Synthesis, Characterization, DFT Calculations, and Biological Activity of Copper(II) Complexes with 1,1,1-trifluoro-4-(2-methoxyphenyl)butan-2,4-dione
Journal of Molecular Structure. 2019. V.1176. P.515-528. DOI: 10.1016/j.molstruc.2018.08.112 WOS Scopus РИНЦ
Dates:
Submitted: | Jul 29, 2018 |
Accepted: | Aug 31, 2018 |
Published online: | Sep 5, 2018 |
Published print: | Jan 15, 2019 |
Identifiers:
Web of science | WOS:000449310600050 |
Scopus | 2-s2.0-85053774293 |
Elibrary | 35749619 |
Chemical Abstracts | 2018:1710897 |
Chemical Abstracts (print) | 169:397155 |
OpenAlex | W2890585710 |