Svetozar R. Niketić

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Molecular mechanics (MM) calculations were used to analyze the puckering of metalloporphyrins as a function of metal ion size and the position of substituents on the porphyrin periphery, on a three series of octa- and tetrabromo tetraphenylporphyrins: without metal, and with Ni(II), and Tb(III) as representative small and large metal ions, respectively.(More)
The crystal structure of [Cr(edda)(acac)] (edda = ethylediamine-N,N'-diacetate; acac = acetylacetonato) has been determined by a single crystal X-ray diffraction study at 150 K. The chromium ion is in a distorted octahedral environment coordinated by two N and two O atoms of chelating edda and two O atoms of acac, resulting in s-cis configuration. The(More)
The interconversion mechanisms between three idealized polytopal forms (a square pyramid and two trigonal bipyramids) of [M(bidentate)(2)(unidentate)] were investigated by an original combination of molecular mechanics (MM) and density functional theory (DFT) approaches. MM was used to model the mechanistic rearrangement path, and DFT to study selected(More)
The anomalous line broadening behaviour exhibited by Li 1.2 Mn 0.4 Ni 0.3 Co 0.1 O 2 during charging to high voltage (> 4.4V) has been investigated. Previous hypotheses attributing the phenomena to stacking faults can not explain all of the broadening features, as some of them (e.g. 003) disobey the selection rules expected of stacking faults in a cubic(More)
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