In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, vol. 237, p. 118416
The paper presents the synthesis and characterization of two 4-substituted phthalimide 2-hydroxy-Schiff bases containing salicylic (4) and 2-hydroxy-1-naphthyl (5) moieties. The structural differences of 2-hydroxyaryl substituents, resulting in different enol/keto tautomeric behaviour, depending on the solvent environment were studied by absorption UV–Vis spectroscopy. Compound 5 is...
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In: The Journal of Physical Chemistry A, 2020, vol. 124, no. 1, p. 152–164
The electronic structure of Eu2+ compounds results from a complex combination of strongly correlated electrons and relativistic effects as well as weak ligand–field interaction. There is tremendous interest in calculating the electronic structure as nowadays the Eu2+ ion is becoming more and more crucial, for instance, in lighting technologies. Recently, interest in semiempirical methods to...
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In: Structural Chemistry, 1997, vol. 8, no. 2, p. 109-119
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In: Monatshefte für Chemie / Chemical Monthly, 2005, vol. 136, no. 6, p. 925-963
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In: Monatshefte für Chemie - Chemical Monthly, 2011, vol. 142, no. 6, p. 593-597
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In: Pure and Applied Chemistry, 2008, vol. 80, no. 3, p. 411-427
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In: Physical Review A, 2014, vol. 90, no. 1, p. 012505
The ac-Stark shift induced by blackbody radiation is a major source of systematic uncertainty in present-day cesium microwave frequency standards. The shift is parametrized in terms of a third-order electric polarizability α(3)0 that can be inferred from the static electric-field displacement of the clock transition resonance. In this paper, we report on an all-optical...
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In: Journal of Molecular Structure, 2014, vol. 1072, p. 267–276
A tridentate hydrazone Schiff base ligand, (E)-N′-(2- hydroxybenzylidene)acetohydrazide [HL], and its mixed-ligand Cu(II) complex [CuL(phen)], have been synthesized and characterized by elemental analyses, FT-IR, molar conductivity, UV–Vis spectroscopy. The structure of the complex has been determined by X-ray diffraction. This complex has square pyramidal geometry and the positions...
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In: Physical Chemistry Chemical Physics, 2014, vol. 16, no. 28, p. 14625–14634
We deal with the computational determination of the electronic structure and properties of lanthanide ions in complexes and extended structures having open-shell f and d configurations. Particularly, we present conceptual and methodological issues based on Density Functional Theory (DFT) enabling the reliable calculation and description of the f → d transitions in lanthanide doped phosphors. We...
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In: Chemical Physics Letters, 2013, vol. 588, p. 260–266
We present a recipe for the calculation of the optical properties of Ce³⁺-doped systems. The model implies the use of ligand field phenomenology in conjunction with Density Functional Theory (DFT). The particular procedures enable the reliable prediction of the 4f¹ → 4f⁰5d¹ transitions in Cs₂NaYCl₆:Ce³⁺. The analysis of the doping of Ce³⁺ into the host is accomplished by band...
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