Molecular conformation, vibrational spectroscopic and NBO analysis of atenolol and atenolol-hydrochlorothiazide cocrystals.

Geometry optimization of atenolol (ATN) in the gas phase was carried out using B3LYP-D3BJ/6-31++G(d,p), CAM-B3LYP/6-31++G(d,p) and M06-2X/6-31++G(d,p) levels of DFT. The computed structural parameters were compared with the data obtained by single crystal X-ray diffraction experiment. Chemical reactivity (electronegativity, electrophilicity, hardness, chemical softness and chemical potential) was predicted with the help of HOMO- LUMO energy values.

Isoconversional approach for non-isothermal decomposition of un-irradiated and photon-irradiated 5-fluorouracil.

Kinetic analysis for the non-isothermal decomposition of un-irradiated and photon-beam-irradiated 5-fluorouracil (5-FU) as anti-cancer drug, was carried out in static air. Thermal decomposition of 5-FU proceeds in two steps. One minor step in the temperature range of (270-283°C) followed by the major step in the temperature range of (285-360°C).

Crystal structure of (Z)-4-[1-(4-acetyl-anilino)ethyl-idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

In the solid state, the title compound, C20H19N3O2, adopts the keto-amine tautomeric form, with the H atom attached to the N atom, which participates in an intra-molecular N-H⋯O hydrogen bond with an S(6) ring motif. The dihedral angles between the pyrazole ring and the phenyl and benzene rings are 3.69 (10) and 46.

Trans/cis isomerization of [RuCl2(diphosphine)(diamine)] complexes: synthesis, X-ray structure and catalytic activity in hydrogenation.

The diamine (N-N) co-ligand 2,2-dimethyl-1,3-propanediamine and 2,3-diaminophathalene react individually with [RuCl(2)(dppb)(2)(μ-dppb)] to afford complexes with kinetically stable trans-[Cl(2)Ru(dppb)(N-N)] as the favoured isomer. The thermodynamically stable cis-[Cl(2)Ru(dppb)(N-N)] isomer of complex 1 was formed from the trans-1 isomer. The trans to cis isomerization reaction was conducted in CHCl(3) at RT and monitored by (31)P{(1)H} NMR.

Synthesis, spectral, thermal, X-ray single crystal of new RuCl₂(dppb)diamine complexes and their application in hydrogenation of Cinnamic aldehyde.

The preparation of new three trans-[RuCl(2)(dppb)(N-N)] with mixed diamine (N-N) and 1,4-bis-(diphenylphosphino)butane (dppb) ligands, starting from RuCl(2)(PPh(3))(3) as precursor is presented. The complexes are characterized on the basis of elemental analysis, IR, (1)H, (13)C and (31)P{(1)H}NMR, FAB-MS, TG/DTA and single crystal X-ray diffraction studies. Complex (2L(1)) crystallizes in the monoclinic unit cells with the space group P2(1).

Model free approach for non-isothermal decomposition of un-irradiated and γ-irradiated silver acetate: new route for synthesis of Ag(2)O nanoparticles.

Kinetic studies for the non-isothermal decomposition of unirradiated and γ-irradiated silver acetate with 10(3) kGy total γ-ray doses were carried out in air. The results showed that the decomposition proceeds in one major step in the temperature range of (180-270 °C) with the formation of Ag(2)O as solid residue. The non-isothermal data for un-irradiated and γ-irradiated silver acetate were analyzed using Flynn-Wall-Ozawa (FWO) and nonlinear Vyazovkin (VYZ) iso-conversional methods.

Tris(1,10-phenanthroline)cobalt(II) bis-(perrhenate) monohydrate.

In the title compound, [Co(C(12)H(8)N(2))(3)][ReO(4)](2)·H(2)O, the Co(II) atom is coordinated by three 1,10-phenanthroline ligands in a distorted octa-hedral arrangement. In the crystal, the components are linked by O-H⋯O, C-H⋯O and aromatic π-π stacking [shortest centroid-centroid separation = 3.659 (5) Å] inter-actions.

Bis(2-amino-3-nitro-pyridinium) dihydrogen-diphosphate.

The structure of the title compound, 2C(5)H(6)N(3)O(2) (+)·H(2)P(2)O(7) (2-), contains infinite (H(2)P(2)O(7) (2-))(n) layers stacked perpendicular to the a axis. The 2-amino-3-nitro-pyridinium cations are arranged in pairs and are anchored between these layers, linking them by N-H⋯O and C-H⋯O hydrogen-bonding and electrostatic inter-actions between anionic and cationic species to form a three-dimensional network.

2-Amino-3-nitro-pyridinium perchlorate.

The title compound, C(5)H(6)N(3)O(2) (+)·ClO(4) (-), is comprised of discrete perchlorate anions and 2-amino-3-nitro-pyridinium cations. The anion has a typical tetra-hedral geometry while the cation presents a nearly planar [maximum deviation = 0.007 (8) Å] pyridinium ring.

2-Amino-3-nitro-pyridinium perrhenate.

In the title mol-ecular salt, (C(5)H(6)N(3)O(2))[ReO(4)], the cations and tetrahedral anions are linked by trifurcated N-H⋯(O,O,O) and bifurcated N-H⋯(O,O) hydrogen bonds, as well as weak C-H⋯O inter-actions. This results in alternating corrugated inorganic and organic layers in the crystal.

Loneliness among women with rheumatoid arthritis: a cross-cultural study in the Netherlands and Egypt.

The objective of this study was to explain loneliness as experienced by women with rheumatoid arthritis (RA) in a cross-cultural context. We studied 36 Egyptian female RA patients and 140 female Dutch RA patients..