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- W2894364985 abstract "Abstract This paper reports the synthesis, crystal structure determination and spectroscopic characterization of a new copper (II) complex, [CuCl2(dfpy)2] [dfpy: 2-(2,4-difluorophenyl)pyridine]. The Cu(II) complex crystallizes in triclinic space group P 1 ¯ and the Cu(II) ion lies on a crystallographic inversion center. The Cu(II) ion is four-coordinated in a square planar geometry in which Cu(II) atom bound to the dfpy ligands’ nitrogen atoms and chloride ions. Density Functional Theory (DFT) method with the B3LYP/6-31 + G (d, p) level has been used to obtain ground state geometry for the title complex. The experimental FT-IR spectrum of the Cu(II) complex has been analyzed and compared with theoretical data obtained by the B3LYP level of theory. The electronic transitions, HOMO-LUMO energies, chemical hardness, softness, and electronegativity have been explained using the time-dependent DFT (TD-DFT) method. The second-order interaction energies of the Cu(II) complex have been obtained from Natural Bond Orbital (NBO) analysis. The antimicrobial activities have been tested by using minimal inhibitory concentration method (MIC)." @default.
- W2894364985 created "2018-10-05" @default.
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- W2894364985 date "2019-02-01" @default.
- W2894364985 modified "2023-10-16" @default.
- W2894364985 title "Synthesis, spectroscopic investigation and biological activities of copper(II) complex of 2-(2,4-difluorophenyl)pyridine: A combined theoretical and experimental study" @default.
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- W2894364985 doi "https://doi.org/10.1016/j.molstruc.2018.09.070" @default.
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