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Solid Compounds (solid + compound)

Distribution by Scientific Domains

Chemistry	80%

Selected Abstracts

Hydration of Lanthanoid(III) Ions in Aqueous Solution and Crystalline Hydrates Studied by EXAFS Spectroscopy and Crystallography: The Myth of the "Gadolinium Break"

CHEMISTRY - A EUROPEAN JOURNAL, Issue 10 2008
Ingmar Persson Prof.
Abstract The structures of the hydrated lanthanoid(III) ions including lanthanum(III) have been characterized in aqueous solution and in the solid trifluoromethanesulfonate salts by extended X-ray absorption fine structure (EXAFS) spectroscopy. At ambient temperature the water oxygen atoms appear as a tricapped trigonal prism around the lanthanoid(III) ions in the solid nonaaqualanthanoid(III) trifluoromethanesulfonates. Water deficiency in the capping positions for the smallest ions starts at Ho and increases with increasing atomic number in the [Ln(H2O)9,x](CF3SO3)3 compounds with x=0.8 at Lu. The crystal structures of [Ho(H2O)8.91](CF3SO3)3 and [Lu(H2O)8.2](CF3SO3)3 were re-determined by X-ray crystallography at room temperature, and the latter also at 100,K after a phase-transition at about 190,K. The very similar Ln K- and L3 -edge EXAFS spectra of each solid compound and its aqueous solution indicate indistinguishable structures of the hydrated lanthanoid(III) ions in aqueous solution and in the hydrated trifluoromethanesulfonate salt. The mean LnO bond lengths obtained from the EXAFS spectra for the largest ions, La,Nd, agree with estimates from the tabulated ionic radii for ninefold coordination but become shorter than expected starting at samarium. The deviation increases gradually with increasing atomic number, reaches the mean LnO bond length expected for eightfold coordination at Ho, and increases further for the smallest lanthanoid(III) ions, Er,Lu, which have an increasing water deficit. The low-temperature crystal structure of [Lu(H2O)8.2](CF3SO3)3 shows one strongly bound capping water molecule (LuO 2.395(4),Å) and two more distant capping sites corresponding to LuO at 2.56(1),Å, with occupancy factors of 0.58(1) and 0.59(1). There is no indication of a sudden change in hydration number, as proposed in the "gadolinium break" hypothesis. [source]

CMPZ, an algorithm for the efficient comparison of periodic structures

JOURNAL OF APPLIED CRYSTALLOGRAPHY, Issue 1 2006
R. Hundt
The systematic comparison of the atomic structure of solid compounds has become an important task in crystallography, chemistry, physics and materials science, in particular in the context of structure prediction and structure determination of crystalline solids. In this work, an efficient and robust algorithm for the comparison of periodic structures is presented, which is based on the mapping of the point patterns of the two structures into each other. This algorithm has been implemented as the module CMPZ in the structure visualization and analysis program KPLOT. [source]

EFFECTS OF VARIETY AND GROWTH SEASON ON THE ORGANOLEPTIC AND NUTRITIONAL QUALITY OF HYDROPONICALLY GROWN TOMATO

JOURNAL OF FOOD QUALITY, Issue 1 2006
MIKEL ANZA
ABSTRACT The effects of variety and season on several organoleptic and nutritional quality parameters (i.e., dry weight (dw), total sugars, soluble solid compounds, titratable acidity (TA), electrical conductivity (EC), juiciness, firmness, vitamin C (vit C), total phenolic compounds, hydrophilic antioxidant capacity and minerals) of five different varieties of tomatoes (i.e., Jack, Cabrales, Jaguar, Iker and Nevada) grown in two crop cycles (spring and autumn) were studied. Each variety presented its own specific characteristics regarding the chosen parameters. Firmness, TA and EC were season dependent, whereas soluble solids content did not change between cycles. In some varieties, the dw, juiciness and total sugars were affected by climatic conditions. The total phenolic compounds and the hydrophilic antioxidant capacity were variety dependent in both cycles. By contrast, the vit C content was variety dependent only in the autumn cycle. Similarly, these latter parameters (phenolic compounds, hydrophilic antioxidant capacity and vit C) were also season dependent, showing higher values in the spring than in the autumn cycle. The effect of tomato variety and season on mineral contents is also discussed. Those tomatoes grown in the spring cycle had better quality according to the organoleptic parameters studied here as well as to a higher antioxidant capacity. The percentages of the recommended dietary allowances supplied by the studied tomatoes were not significantly affected by variety or season, despite differences in their physicochemical compositions. [source]

Predicting solid compounds via global exploration of the energy landscape of solids on the ab initio level without recourse to experimental information

PHYSICA STATUS SOLIDI (B) BASIC SOLID STATE PHYSICS, Issue 1 2010
J. Christian Schön
Abstract Predicting which crystalline modifications can exist in a chemical system requires the global exploration of its energy landscape. Due to the large computational effort involved, in the past this search for sufficiently stable minima has been performed employing a variety of empirical potentials and cost functions followed by a local optimization on the ab initio level. However, this might introduce some bias favoring certain types of chemical bonding and entails the risk of overlooking important modifications that are not modeled accurately using empirical potentials. In order to overcome this critical limitation, it is necessary to employ ab initio energy functions during the global optimization phase of the structure prediction. In this paper, we review the current state of the field of structure prediction on the ab initio level. [source]

A Highly Efficient Asymmetric Organocatalytic Aldol Reaction in a Ball Mill

CHEMISTRY - A EUROPEAN JOURNAL, Issue 17 2007
Belén Rodríguez Dr.
Abstract Anti -aldol products with up to >99,% enantiomeric excess (ee) have been obtained by proline catalysis in excellent yields under experimentally simple solvent-free conditions. Efficient mixing of all the components is accomplished by applying a mechanochemical technique (ball milling). The catalysis is air and moisture tolerant and can be performed with non-purified starting materials. Even mixtures of solely solid compounds react, giving (mostly solid) products through a partially homogeneous (honey-like) intermediate melt. Since the reactant ratio is almost 1:1 (avoiding the common excess of ketone), the product isolation is easy leading to high aldol product yields. [source]