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ABSTRACT: Nickel(II) dithiocarbamate and dithiophosphinate complexes were studied by X-ray and X-ray photoelectron spectroscopy. The
X-ray emission and absorption spectra of Ni(II) compounds were interpreted in terms of quantum-chemical model calculations
of the electronic spectrum of the complexes. The electronic structure of nickel(II) dithiolates was analyzed on the basis
of the experimental and theoretical data.
Journal of Structural Chemistry 04/2012; 49:19-39. · 0.59 Impact Factor
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ABSTRACT: The NiK edge X-ray absorption near edge spectra (XANES) of the Ni(EtOCS2)2 complex were measured. The theoretical NiK edge XANES spectra were calculated by the total multiple scattering and finite difference methods; the potential was calculated
with a muffin-tin approximation and without it. It is shown that inclusion of the non-muffin-tin effects is important for modeling the NiK XANES spectrum for the Ni(EtOCS2)2 complex; good agreement with experiment was achieved only in the calculations with the total potential (without the muffin-tin approximation for the shape of the potential).
Journal of Structural Chemistry 10/2007; 48(6):1061-1065. · 0.59 Impact Factor
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ABSTRACT: The Cu(acac)2 complex was investigated by X-ray emission and XANES spectroscopy using synchrotron radiation. Structural data for the complex were obtained in chloroform solution and C2F matrix. The experimental spectra and their fitting on a single scale of binding energies point to possible relaxation effects. As shown by model quantum-chemical calculations, the structure and energy position of the LUMOs constructed from the vacant metal 4p, 5p AOs strongly depends on the nature of the nearest environment.
Journal of Structural Chemistry 08/2004; 45(5):800-807. · 0.59 Impact Factor
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ABSTRACT: A series of palladium -diketonate complexes have been studied by X-ray spectroscopy. For interpreting the X-ray emission spectra, electronic structure calculations have been performed by the INDO method for the Pd(acac)2 and Pd(hfac)2 complexes in the ground state. The results of these calculations indicate that if one HOMO is excited, the electronic structure of the whole complex undergoes considerable rearrangements changing the sequence of HOMOs.
Journal of Structural Chemistry 10/2003; 44(6):980-986. · 0.59 Impact Factor
