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The crystal structure of bis(tetra-n-butylammonium)bis(mu(2)-hydroxo)-bis(1,2,3,4-tetrakis(methoxycarbonyl)-1,3-butadiene-1,4-diyl)-di-palladium, NBu4[Pd-2{C-4(COOMe)(4)}(2) (mu-OH)(2)], was determined ab initio by X-ray single-crystal diffractometry ...
Using calculations based on density-functional theory, we explore the configurations that water molecules (2,3,4;6) assume on the surface a sodium 2:1 smectite clay with isomorphic substitutions both on octahedral and tetrahedral sheets. The hydrophilicity ...
We show with DFT calculations that hydroxyl formation on anatase TiO2 from dissociation of water molecules is strongly enhanced by a nanostructured state of the oxide, involving the occurrence of complexes consisting of undercoordinated 4-fold Ti-2-fold O ...
A novel bis-hydroxymethyl-substituted DTTA chelator N¢-Bz-C4,4¢-(CH2OH)2-DTTA (1) and its DTPA analogue C4,4¢-(CH2OH)2-DTPA (2) were synthesized and characterized. A variable-temperature 1H NMR spectroscopy study of the solution dynamics of their diamagnet ...
The solvation of the Ru(bPy)(3) (bpy = 2,2'-bipyridyl) cation was studied by molecular dynamics simulations, using both a hybrid QM/MM Car-Parrinello scheme and a classical force field. The trajectory analysis reveals that the first solvation sphere ...
Three new bimetallic framework compounds, namely, (([Cd3(tn)4][Co(CN)6]2)·5H2O)∞ (1), ([Cd(tn)]3[Cr(CN)6]2)∞ (2), and ([Cu2(tn)2][Ru(CN)6]·4H2O)∞ (3), have been prepared in a very simple manner from the ligand 1,3-diaminopropane (tn), the hexacyanometalate ...
The title compound, C10H18, a decalin stereoisomer, crystallizes with Z' = 0.5 in the space group P21/n. The trans-decalin molecule is located on an inversion centre with both rings in a chair conformation, making for a quasi-flat overall shape. Despite th ...
Desorption isotherms for water, ethanol, ethyl acetate and toluene from a sodium smectite clay have been determined by both dynamic vapor sorption (DVS) measurements and Knudsen thermogravimetry (KTGA), at the exception of toluene that was measured only by ...
The synthesis of metal complexes with bioligands is one option to introduce chirally defined ligands to catalysts. Herein, file hydration of nitriles to the corresponding carboxamides by use of ruthenium(H) complexes is described, which were obtained by at ...
The focus of this thesis was on the mechanisms of release of volatile molecules from smectite clay minerals. The weight loss was monitored by thermogravimetry, differential calorimetry, and mass spectrometry under isothermal conditions and under ramp tempe ...