Search results for "HYDROGEN"
showing 10 items of 4254 documents
A Halogen-Bonded Dimeric Resorcinarene Capsule.
2015
Iodine (I2) acts as a bifunctional halogen-bond donor connecting two macrocyclic molecules of the bowl-shaped halogen-bond acceptor, N-cyclohexyl ammonium resorcinarene chloride 1, to form the dimeric capsule [(1,4-dioxane)3@1(2)(I2)2]. The dimeric capsule is constructed solely through halogen bonds and has a single cavity (V=511 Å(3)) large enough to encapsulate three 1,4-dioxane guest molecules.
Coordination behavior of sulfathiazole. Crystal structure of [Cu (sulfathiazole) (py)3Cl] superoxide dismutase activity
1995
Abstract The preparation, spectroscopic, magnetic properties, and crystal structure of [Cu(stzxpy) 3 Cl] (stz − stands for the deprotonated form of sulfathiazole, 4-amino-N-2-thiazolylbencenosulfonamide) are reported. Crystals are orthorhombic, space group Pbca, with cell constants a = 15.834(2), b = 17.512(4), and c = 18.79(2) A, and Z = 8. The structure was solved and refined to R = 0.041 (R W = 0.040). The structure consists of mononuclear units linked via hydrogen bonds to form the tridimensional pyramid. The geometry of CuN3N*NCl chromophore is distorted square-pyramid. The superoxide-dismutase mimetic activity of the compound is measured and compared with those of the SOD enzyme, the …
A dihydrogen arsenate-mediated supramolecular network: crystal structure and magnetic properties of {[(bipy)Cu(μ-H2AsO4)(H2AsO4)]2}n
2002
Treatment of an aqueous suspension of Cu(OH)2 and 2,2′-bipyridine (bipy) with either Na2HAsO4·7H2O (1∶1∶2) or As2O5 (1∶1∶1) yields single crystals of {[(bipy)Cu(μ-H2AsO4)(H2AsO4)]2}n, 1, on standing. The solid-state structure of 1 consists of a three dimensional supramolecular network, supported by a combination of coordination covalent, hydrogen bonding and face-to-face π–π interactions. Variable temperature magnetic susceptibility measurements reveal very weak antiferromagnetic coupling between Cu(II) centres across the dihydrogen arsenate bridges (J = −0.58 cm−1).
Detailed Analysis of Packing Efficiency Allows Rationalization of Solvate Formation Propensity for Selected Structurally Similar Organic Molecules
2018
In structural study of seven bile acids it was identified that their propensity for solvate formation is directly related to the packing efficiency of the unsolvated phases: low packing index, voids, and unsatisfied hydrogen bonding lead to extensive solvate formation, whereas efficient packing leads to the opposite. This was determined to be caused by the presence of OH group attached to carbon C12. Solvate formation was determined to provide a noticeable improvement in the packing efficiency for compounds having ansolvates with inefficient packing.
N-(2,6-Dimethylanilino)-5,6-dihydro-4H-1,3-thiazin-3-ium chloride monohydrate
2008
In the title compound, alternatively called xylazine hydro-chloride monohydrate, C(12)H(17)N(2)S(+)·Cl(-)·H(2)O, the six-membered thia-zine ring is in a half-chair conformation. In the crystal structure, six component centrosymmetric clusters are formed via inter-molecular O-H⋯Cl, N-H⋯O and N-H⋯Cl hydrogen bonds involving xylazine cations, chloride anions and water mol-ecules.
Selective oxidation of ethane: Developing an orthorhombic phase in Mo–V–X (X=Nb, Sb, Te) mixed oxides
2009
Abstract Mo–V–X (X = Nb, Sb and/or Te) mixed oxides have been prepared by hydrothermal synthesis and heat-treated in N2 at 450 °C or 600 °C for 2 h. The calcination temperature and the presence or absence of Nb determines the nature of crystalline phases in the catalyst. Nb-containing catalysts heat-treated at 450 °C are mostly amorphous solids, while Nb-free catalysts heat-treated at 450 °C and samples treated at 600 °C clearly contain crystalline phases. TPR-H2 experiments show higher H2-consumption on catalysts with amorphous phases. Catalytic results in the oxidative dehydrogenation of ethane indicate that the selective production of the olefin is strongly related to the development of …
Density Functional Theory Study on Propane and Propene Adsorption on Pt(111) and PtSn Alloy Surfaces
2011
Density functional theory calculations were performed to investigate the adsorption of propane, propene, and C and H atoms on Pt and PtSn surfaces employing the revised Perdew–Burke–Ernzerhof (RPBE) and vdW-DF functionals. Propane adsorption was found to be mediated by van der Waals interactions without significant site preference on any of the studied surfaces. The adsorption characteristics of propene are different: On the Pt(111) and Pt3Sn(111) surfaces, propene adsorption is covalent, and the molecule prefers a di-σ site to a π site. Alloying Pt(111) with Sn leads to weaker adsorption owing to geometric and relaxation effects, whereas electronic effects are found to be small. On the PtS…
Oxidative dehydrogenation of propane and n-butane on V-Mg based catalysts
1994
Abstract The catalytic properties of vanadium supported catalysts for the oxidative dehydrogenation of propane and n-butane has been studied. Natural Sepiolite and magnesium oxalate were used as starting support materials. Large differences in the type of crystalline phases were detected on the calcined catalysts depending on the vanadium content and nature of the support. The active and selective sites for the oxidative dehydrogenation of propane and n-butane, are related with isolated V 5+ with atetrahedral coordination. The presence of vanadium species with coordination higher than 4 negatively influence the selectivity to dehydrogenation products.
Oxidative dehydrogenation of isobutane over Co-MCM-41 catalysts
2004
Abstract Cobalt-containing mesoporous silicates with MCM-41-like structure, with Si/Co≥49, are active and selective catalysts for the oxidative dehydrogenation (ODH) of isobutane. The formation of dehydrogenation products is analysed in terms of the nature of the cobalt species, tetrahedral Co(II), and heterogeneously initiated gas-phase reactions inside the mesopores.
Synthesis, X-ray crystal structure, NMR characterization and theoretical calculations on [Cp2Ta(η2-H2)(CO)]+, the first thermally stable group 5 dihy…
2001
Protonation of Cp2TaH(CO) (Cp = C5H5, 1a; C5H4But, 1b) by HBF4·Et2O at −78 °C in CH2Cl2 affords [Cp2TaH2(CO)]BF4 (2, 3) as mixtures of 2 isomers. The minor ones (2a, 2b) contain the known trans-dihydride [Cp2TaH2(CO)]+ cations whereas the major ones (3a, 3b) are [Cp2Ta(η2-H2)(CO)]BF4, the first group 5 dihydrogen complexes. The crystal structure of the analogous complex 3a·BArf4 recorded at 120 K confirms the presence of the coordinated dihydrogen ligand, which displays an H–H separation of 1.09(2) A in agreement with distances calculated from NMR data. Protonation of Cp2TaH2(SiMe2Ph) by (Et2O)2 ·HBArf4 does not lead to an analogous silane derivative but to the new dinuclear complex [(Cp2…