We report on a combined scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) study on the surface-assisted assembly of the hexaiodo-substituted macrocycle cyclohexa-m-phenylene (CHP) toward covalently bonded polyphenylene networks on Cu(111), Au(111), and Ag(111) surfaces. STM and XPS indicate room temperature dehalogenation of CHP on ...

The condensation product of benzil and amino acid cystein has been isolated and used to form mononuclear complex with Copper(II) (Cu(II)L). The ligand (L) has been characterised by – UV/visible, FT-IR, H and C NMR, ESI Mass spectroscopy etc. The Cu(II)L complex has been characterised by various spectroscopic techniques UV/visible, FT-IR, ESI Mass, EPR and Thermo Gravimetric Analysis. The struct...

Density Functional Theory (DFT) in conjuction with the Intrinsic Distortion Path (IDP) is employed to study the Jahn-Teller (JT) effect in all four diastereoisomers of tris(ethylenediamine)copper(II) ([Cu(en)3] ) and tris(ethyleneglycol)copper(II) ([Cu(eg)3] ) complexes. As a consequence of the JT effect all the isomers tetragonally elongate to the C2 configurations. Although there are energy d...

The Jahn-Teller distorted Cu(II) complex [Cu(en)2](OTf)2 1 (en = 1,2-diaminoethane) has been reported and characterised using X-ray crystallography, EPR and ENDOR spectroscopy, and DFT calculations. The solid state structure shows an intra- and inter-molecular hydrogen-bonded network via the N-H groups and the coordinated triflate anions. CW and pulsed EPR/ENDOR were used to determine the spin ...

We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique. With respect to the recently developed DFT/vdW-WF2 method, also based on Wannier Functions, the new approach is more general, being no longer restricted to the case of w...

Abstract This article described a process for the preparation of Fe 3 O 4 nanocatalyst modified with Mn(II), Cu(II) and Zn(II) ions immobilised catalase. The effectiveness description ion sorption was compared four equilibrium models: Langmuir, Freundlich, Redlich–Peterson Sips. proposed models allow both single- multi-component sorption. results were also verified by DFT analysis. Langmuir mod...

CeO₂ is a promising catalytic oxidation material for flue gas mercury removal. Density functional theory (DFT) calculations and periodic slab models are employed to investigate mercury adsorption and oxidation by oxygen over the CeO₂ (111) surface. DFT calculations indicate that Hg⁰ is physically adsorbed on the CeO₂ (111) surface and the Hg atom interacts strongly with the surface Ce atom acco...

The copper-mediated aromatic nucleophilic substitution reactions developed by Fritz Ullmann and Irma Goldberg required stoichiometric amounts of copper and very high reaction temperatures. Recently, it was found that addition of relatively cheap ligands (diamines, aminoalcohols, diketones, diols) made these reactions truly catalytic, with catalyst amounts as low as 1 mol% or even lower. Since t...

the aim of this work was to develop a new and simple coacervative extraction method for the preconcentration and spectrophotometric determination of cu(ii) in water samples. dithizone was used as the chelating agent while an anionic surfactant, namely sodium dodecyl sulfate (sds), was used as extracting agent at room temperature. central composite design (ccd) based on response surface methodol...