Add time:08/06/2019         Source:sciencedirect.com

We present a theoretical study of the structure and electronic and optical properties of several L2–M compounds where L is bis(N-(5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)ethanimidamidato, or C11H11N4O2, 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 L2–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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