Five new complexes Ln(Q(C17))3(H2O)(Solv) (Ln = Y, Solv = H2O, Ln = Tb, Dy, Sm or Eu, Solv = EtOH) were synthesized with the acylpyrazolonato ligand Q(C17) bearing a long aliphatic C17H35 chain in the acyl moiety, and the crystal structure of Y(Q(C17))3(H2O)2 shows the three aliphatic chains from the coordinated ligands positioned in the same direction, affording plane layers built by Y(Q(C17))...

Complexes [CrO2 (C8H5O4) (H2O) 3] and [CrO2 (C8H5O4) (H2O) 3] .H2O were prepared by reduction of CrO3 at room temperature by ethanol in the presence of phthalic acid (H2pht) yield solution that contains monomeric and dimeric Cr (III) complexes. A solution H2pht/Cr molar ratio of 1:1 and 1:2 is indefinitely stable towards precipitation. Their analysis were done by using elemental (C and H), ICP-...

Corrections for nuclear quantum effects (NQE) have been calculated classical molecular dynamics (MD) simulation models of light (H2O), heavy (D2O) and ‘null’ [(H2O)0.64(D2O)0.36] water. New path integral (PIMD) simulations also conducted the same systems. NQEs somewhat smaller influence on O-D D-D partial radial distribution functions water than O-H H-H ones After correcting O-‘H’ bondlengths i...

The properties of hydrogen ions in aqueous solution are governed by the ability of water to incorporate ions in a dynamical hydrogen bond network, characterized by a structural variability that has complicated the development of a consistent molecular level description of H(+)(aq). Isolated protonated water clusters, H(+)(H2O)n, serve as finite model systems for H(+)(aq), which are amenable to ...

Galactic nuclei are well known sources of OH and H2O maser emission. It appears that intense star formation in ultra-luminous infrared galaxies drives most OH sources. In contrast, nuclear activity appears to drive most H2O sources. When H2O emission originates in accretion disk structures, constrained geometry and dynamics enable robust interpretation of spectroscopic and imaging data. The pri...

Dynamic models of M-type Mira variables predict the occurrence of water " shells " , i.e. of zones of high H2O density and high H2O absorption inside the stellar atmosphere. The density, position and width of these shells is closely correlated with different types of two-component shapes of the intensity distribution on the disk in the H, K and L near-continuum bandpasses. We investigate these ...

As part of our studies on the synthesis and the characterization of oxalate-bridged compounds M-ox-M (ox = oxalate dianion and M = transition metal ion), we report the crystal structure of a new oxalate-bridged Mn(II) phase, {(CH6N3)[Mn(C2O4)Cl(H2O)]·H2O} n . In the compound, a succession of Mn(II) ions (situated on inversion centers) adopting a distorted octa-hedral coordination and bridged by...

Remote sensing discoveries of hydroxyl and water on the lunar surface have reshaped our view of the distribution of water and related compounds on airless bodies such as the Moon1–3. The origin of this surface water is unclear4, but it has been suggested that hydroxyl in the lunar regolith can result from the implantation of hydrogen ions by the solar wind1,5. Here we present Fourier transform ...

Ab initio calculations using the UMP2 and UQCISD methods with correlation consistent double-zeta and triple-zeta basis sets were applied to study the reactions of HNO with H and OH radicals. The classical energy barrier for the abstraction H+HNO!H2 +NO is 0.5 kcal/mol. The reaction path of OH+HNO is: OH+HNO!HNO(OH)-complex!TS!NO(H2O)complex!H2O+NO with no energy barrier relative to OH+HNO entra...

The asymmetric unit of the title compound, [Ni(H2O)6](C12H12BrN2O5S)2·H2O, contains a half hexa-aqua-nickel(II) complex cation with the NiII ion lying on an inversion center, one 5-bromo-7-[(2-hy-droxy-eth-yl)amino]-1-methyl-6-oxido-quinolin-1-ium-3-sulfonate (QAO) anion and a half lattice water mol-ecule on a twofold rotation axis. In the crystal, QAO anions are stacked in a column along the c...