Pd(ii)-Complexes of a novel pyridinone based tripeptide conjugate: solution and solid state studies

2020 ◽  
Vol 49 (27) ◽  
pp. 9254-9267
Author(s):  
András Ozsváth ◽  
Róbert Diószegi ◽  
Attila Csaba Bényei ◽  
Péter Buglyó
Keyword(s):  
Solid State ◽  
Binding Preference ◽  
Combined Use ◽  
Conjugate Solution ◽  
The Way

The combined use of various techniques reveals the binding preference of Pd(ii) to the N donors of the title ligand paving the way for the synthesis of heterobimetallic Co/Pd(Pt) complexes with anticancer potential.

scholarly journals Infinite supramolecular pseudo-polyrotaxane with poly[3]catenane axle: assembling nanosized rings from mono- and diatomic I− and I2 tectons

2020 ◽  
Vol 56 (4) ◽  
pp. 551-554 ◽  
Author(s):  
Matteo Savastano ◽  
Carla Bazzicalupi ◽  
Cristina Gellini ◽  
Antonio Bianchi
Keyword(s):  
Solid State ◽  
Self Assembled ◽  
The Way

Self-assembled infinite supramolecular pseudo-polyrotaxane with a poly[3]catenate axle sets a new goal for the complexity of polyiodide architectures, paving the way to solid-state conductors.

Structure of K2TaF7at 993 K: the combined use of synchrotron powder data and solid-state DFT calculations

2008 ◽  
Vol 41 (3) ◽  
pp. 634-636 ◽  
Author(s):  
Ľubomír Smrčok ◽  
Michela Brunelli ◽  
Miroslav Boča ◽  
Marian Kucharík
Keyword(s):  
Solid State ◽  
Density Functional ◽  
Plane Waves ◽  
Powder Diffraction Data ◽  
Dft Methods ◽  
Functional Theory ◽  
Rietveld Refinements ◽  
X Ray ◽  
Combined Use ◽  
Density Functional Theory Computation

The structure of dipotassium tantalum heptafluoride, K2TaF7, was optimized by energy minimization in the solid state using a plane-waves DFT (density functional theory) computation for which the lattice parameters were obtained by the Le Bail technique from synchrotron X-ray powder diffraction data collected at 993 K. Owing to the sample's corrosiveness, it had to be loaded in a thin-walled Pt capillary. It was found that the structure corresponds to that of the β-K2TaF7phase. The Ta atoms in the TaF7−polyhedra are sevenfold coordinated by fluorine atoms positioned within 1.977–2.007 Å. The K atoms are surrounded by eleven (K1) or eight (K2) fluorine atoms. Every F atom in the structure is surrounded by three K atoms. The F...K contact distances vary from 2.57 to 3.32 Å. It is suggested that solid-state DFT methods may, in many cases, provide an alternative tool to standard Rietveld refinements for structure determination.

New microcrystalline catalysts

1990 ◽  
Vol 333 (1629) ◽  
pp. 173-207 ◽  
Keyword(s):  
Solid State ◽  
Active Sites ◽  
Structural Changes ◽  
Specific Reference ◽  
Solid State Physics ◽  
Solid Oxides ◽  
Molecular Dimension ◽  
Combined Use ◽  
Recent Developments ◽  
And Performance

Owing to recent developments there is now a prodigality of crystalline inorganic solids capable of catalysing the chemical conversions of numerous gaseous molecules, especially hydrocarbons. Very many of these new catalysts are microporous and microcrystalline, and have their accessible active sites distributed uniformly throughout their bulk. They are, therefore, amenable to investigation by essentially all of the premier experimental and computational tools of solid-state physics and solid-state chemistry. The deployment of these tools has yielded fresh insights into the mechanisms of catalytic action and also suggested new strategies, some of which have already been tested, for the design of specially tailored selective catalysts. The benefits of multi-pronged approaches to the investigation of the reactivity of catalysts, made possible by the combined use of intense X -ray sources (both laboratory-based and synchrotron radiation) and supercomputers, are illustrated by specific reference to zeolitic solids that contain cages and channels of molecular dimension. Such crystalline solids, either in their highly acidic or metal-ionexchanged forms, are of great practical value on an industrial scale. They are also ideally suited for in situ exploration of the subtle structural changes that accompany, or are responsible for, the activation and deactivation of catalysts. Ways of optimizing the performance of catalysts, including the possible construction of ‘teabag’ analogues, and of coping computationally with their properties and performance so as to deepen our understanding of their mode of operation are outlined with reference to both the zeolites and the ever-widening range of solid oxides crystallizing with pyrochlore and perovskite structures.

scholarly journals Combined use of solid-state NMR spectroscopy and theoretical modelling as a method of structure determination

2017 ◽  
Vol 73 (a1) ◽  
pp. a421-a421
Author(s):  
Mihails Arhangelskis ◽  
Robin Stein ◽  
Andrew J. Morris ◽  
Mark D. Eddleston ◽  
Nadeesh Madusanka ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Theoretical Modelling ◽  
Solid State Nmr Spectroscopy ◽  
Combined Use
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