Major contributors to the metal binding affinities, with promising possibilitiesįor the design of metal-ligand complexes and sensing of the metal ions. The findings of this study identify efficient electronic factors as TheĬalculated binding energies (ΔE) and interactions energies S E ij (2) favor the formation of 3+ complexes. Of NBO analysis confirmed the greater charge transfer for the observed trends in the metal binding. Stabilization energies derived using the second order perturbation theory, E ij (2), Using the time - dependent DFT (TD-DFT) at the level ofĬAM-B3LYP/6-311++G(d,p), the vertical excitation energies were obtained. Good harmony with the experimental and theoretical calculated frequencies. Monomers of tris 0 and 3+ complexes, illustrate Vibrational frequency analysis, for the homoleptic TheĬoordination strength of Cr(VI) with the acetate ligand was predominantly the strongest compare d to the other oxidation states. States and spin states in gas phase were examined. The structures and binding energies of chromium met al - carboxylate complexes at various oxidation decorated with carboxylate (acetate) at the wB97XD/6-311++ G(d,p) level of theory. Interactions of transition metal chromium ion with different oxidation statesĪnd spin states with the Sar gassum sp. In this study, a systematicĭensity functional theory (DFT) calculations were performed to study the
Hexavalent chromium is reduced to trivalent chromium in an aqueous solution. Study of various oxidation states of chromium with Sargassum sp.
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