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Theoretical study of bis(N-(5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)ethanimidamidato)M complexes (M = Co, Ni, Cu, Zn, Pd, Cd): Structural, electronic and optical properties

Abstract : We present a theoretical study of the structure and electronic and optical properties of several L 2-M compounds where L is bis(N-(5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)ethanimidamidato, or C 11 H 11 N 4 O 2 , and M = Co, Ni, Cu, Zn, Pd, Cd. Our calculations are carried out in the framework of the density-functional theory (DFT) using several families of density functionals, namely semi-local functionals, global hybrids and range-separated hybrids. Our results reproduce well the experimental data concerning the structure of the recently synthetized L 2-Cu compound. We also present the infrared spectra and absorption spectra in the visible-UV domain. The changes induced by the substitution of the Cu atom by another metal atom are investigated.
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Yacine Djebli, Mustafa Bencharif, Franck Rabilloud. Theoretical study of bis(N-(5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)ethanimidamidato)M complexes (M = Co, Ni, Cu, Zn, Pd, Cd): Structural, electronic and optical properties. Computational and Theoretical Chemistry, Elsevier, 2016, 1080, pp.16-22. ⟨10.1016/j.comptc.2016.02.001⟩. ⟨hal-02303908⟩

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