The new phase Ba5In2Al2Zr0.9Nb0.1O13.05 with hexagonal perovskite structure was obtained. substitution of Zr4+ by smaller Nb5+ accompanied the incorporation oxygen interstitials and did not lead to a significant change in lattice parameters. It established that investigated sample capable for water from gas phase, hydration degree value 0.24 mol H2O. IR-spectroscopy analysis defined presence OH...

In the title compound, C(18)H(20)N(4)O(3)·H(2)O, the two aromatic rings are linked through a methyl-idenehydrazide fragment, which is fully extended with C-C-N-N, C-N-N=C and N-N=C-C torsion angles of 179.4 (2), 174.7 (2) and 178.3 (2)°, respectively. The dihedral angle between the two aromatic rings is 7.01 (8)°. In the crystal structure, the water of hydration is involved in extensive hydroge...

We show that RNA base pairs have variable stability depending on their degree of solvation. This finding has far-reaching biological implications for nucleic acid structure in a partially solvated cellular environment such as inside RNA-protein complexes. Molecular dynamics simulations of partially solvated Watson-Crick RNA base pairs show that whereas water serves to destabilize a base pair by...

The interaction strength of sodium ions (Na(+)) with cellulose is investigated from first principles for varying degrees of water content. We find that the interaction of water molecules and Na(+) can be studied independently at the various OH groups in cellulose which we categorize as two different types. In the absence of water, Na(+) forms strong ionic bonds with the OH groups of cellulose. ...

Over the past decade, the most significant, conceptual advances in the field of fluorination were enabled most prominently by organo- and transition-metal catalysis. The most challenging transformation remains the formation of the parent C-F bond, primarily as a consequence of the high hydration energy of fluoride, strong metal-fluorine bonds, and highly polarized bonds to fluorine. Most fluori...

The charge distribution of halogen atoms on organochlorine compounds can be highly anisotropic and even display a so-called σ-hole, which leads to strong halogen bonds with electron donors. In this paper, we have systematically investigated a series of chloromethanes with one to four chloro substituents using a polarizable multipole-based molecular mechanics model. The atomic multipoles accurat...

Molecular dynamics (MD) simulations combined with water-water H-bond angle analysis and calculation of solvent accessible surface area and approximate free energy of solvation were used to determine the influence of hydroxyl orientation on solute hydration and surrounding water structure for a group of chemically identical solutes-the aldohexopyranose sugars. Intramolecular hydrogen bond cooper...

Evidence from seismological and mineralogical studies increasingly indicates that water from the oceans has been transported to the deep earth to form water-bearing dense mantle minerals. Wadsleyite [(Mg, Fe2+)2SiO4] has been identified as one of the most important host minerals incorporating this type of water, which is capable of storing the entire mass of the oceans as a hidden reservoir. To...

The hydration of omega-gliadins and party deamidated and esterified omega-gliadins has been studied by Fourier transform IR spectroscopy. The secondary structure of the fully hydrated proteins was a mixture of beta-turns and extended chains, with a small amount of intermolecular beta-sheets. The absorption of the glutamine side chain amide groups contributed considerably to the amide I band wit...

The electrochemical behavior of chloral hydrate in aqueous solutions at various pH values was investigated by using polarography. Reduction takes place two steps: one appears as a small limiting current value that corresponds to the reduction unhydrated form, present less than 3%, and another larger more negative potentials corresponding C-Cl bonds hydrated form. schemes for both forms an oxida...