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Journal articles
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.
Cited literature [55 references]
https://hal-univ-lyon1.archives-ouvertes.fr/hal-02303908
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Submitted on : Saturday, January 18, 2020 - 10:42:51 AM
Last modification on : Thursday, April 2, 2020 - 10:48:06 AM
Contributor : Depot 4 Lyon 1 <>
Submitted on : Saturday, January 18, 2020 - 10:42:51 AM
Last modification on : Thursday, April 2, 2020 - 10:48:06 AM
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