Publications

CCDC 1579181: Experimental Crystal Structure Determination

CCDC 987763: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

CCDC 744344: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

Efficient Synthesis of Pyrazinoic Acid Hybrid Conjugates

Benzotriazole-activated pyrazinoic acid was utilized as a versatile building block for the efficient and convenient synthesis of novel hybrid conjugates of pyrazinoic acid with secondary amines via amino acid linkers in high yields.

<i>N</i>-(4-Sulfamoylphenyl)acetamide

In the title compound, C(8)H(10)N(2)O(3)S, the dihedral angle between the acetamide group and the benzene ring is 15.59 (12)° and the amino group is close to being perpendicular to the benzene ring [N-S-C(ar)-C(ar) (ar = aromatic) torsion angle = 109.4 (2)°]. In the crystal, mol-ecules are linked into supra-molecular tubes parallel to [001] by amine-amide N-H⋯O inter-actions and these are connected into the three-dimensional architecture by amide-sulfonamide N-H⋯O hydrogen bonds. The crystal studied was a racemic twin.

CCDC 1446684: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

Gold-catalysed reactions of diynes

In this critical review the reactivity patterns observed with different types of diyne substrates in gold catalysis are discussed. Apart from the many examples from homogeneous catalysis, the few examples from heterogeneous gold catalysis are also included. With a proper arrangement of the two alkynes unique and exciting reactivity patterns like 1,3-carbonyl transpositions, carbene transfer reactions, cascade annulations, macrocyclisations or the formation of gold vinylidene intermediates are observed. These reactions are of interest for organic synthesis, for pharmaceutical and medicinal chemistry and for material science.

MOESM1 of Synthesis and structural properties of 2-((10-alkyl-10H-phenothiazin-3-yl)methylene)malononitrile derivatives; a combined experimental and theoretical insight

Additional file 1. Cartesian co-ordinates of optimized geometries and cif files of 3a and 3b are given in supporting information. Experimental 1H,13C-NMR are also pasted in supporting information along with HOMOâ LUMO surfaces, simulated UVâ vis. Spectra and Tables containing bond length and bond angles data.

An amorphous Co-carbonate-hydroxide nanowire array for efficient and durable oxygen evolution reaction in carbonate electrolytes

The development of earth-abundant catalysts toward high-efficient and durable oxygen evolution reaction (OER) electrocatalysis in the carbonate electrolyte is in great demand but remains a huge challenge. In this communication, we describe the development of a Co-carbonate-hydroxide nanowire array on nickel foam (CoCH/NF) via in situ electrochemical conversion of the Co(CO₃)_0.5(OH)·0.11H₂O nanowire array. When utilized as a 3D catalyst electrode for the OER in 1.0 M KHCO₃ (pH: 8.3), as-formed CoCH/NF demands overpotential of only 332 mV to drive a geometrical catalytic current density of 10 mA cm^-2, with its catalytic activity being maintained for at least 130 h. Impressively, it also demonstrates a high turnover frequency value of 0.22 mol O₂ s^-1 at an overpotential of 500 mV.

Metallic nanoparticles decorated chitosan hydrogel wrapped pencil graphite: Effective catalyst for reduction of water pollutants and hydrogen production

Synthesis, characterization and density functional theory study of low cost hydrazone sensitizers

The 2-{4-[2-benzylidenehydrazino]phenyl}ethylene-1,1,2-tricarbonitrile (System 1), 2-{4-[2-(1-naphthylmethylene)hydrazino]phenyl}ethylene-1,1,2-tricarbonitrile (System 2) and 2-{4-[2-(9-anthrylmethylene)- hydrazino]phenyl}ethylene-1,1,2-tricarbonitrile (System 3) were synthesized by direct tricyanovinylation of hydrazones. The bathochromic shift in absorption spectra has been observed by increasing the solvent polarity. The FTIR spectra of these new dyes exhibited three important absorption bands. The first band centered near 3260 cm-1 in System 1 while 3208 cm-1 and 3211 cm-1 in System 2 and System 3 for the nNH absorption, respectively. The second band is a sharp absorption band in the region of 2212-2209 cm-1, which was attributed to the cyano group absorption. The third is an absorption band in the region of 1611-1603 cm-1 ascribed for the C=N. Density functional theory (DFT) calculation of relative energies, relative enthalpies and free energies shows that E isomers are the most stable except System 3 in which the most stable is Z isomers. The conformational energy profile shows two maxima near (-90 and 90o) while three local minima observed at (-180, 0 and 180) for N1-N2-C1-C2 torsional angle. The highest occupied molecular orbitals (HOMOs) are localized on the whole molecules while lowest unoccupied molecular orbitals (LUMOs) are distributed on the tricarbonitrile. KEY WORDS: Dye-sensitized solar cells, HOMO, LUMO, Absorption, FTIR spectra Bull. Chem. Soc. Ethiop. 2015, 29(1), 137-148DOI: http://dx.doi.org/10.4314/bcse.v29i1.13

CCDC 1890942: Experimental Crystal Structure Determination

Spinel ZnCo2O4/N-doped carbon nanotube composite: A high active oxygen reduction reaction electrocatalyst

Synthesis of 4-benzoylamino-3-phenyl-(1,2H)pyrazoliden-5-one and protein-ogenic amino acid from 4-(substitutedmethylene)-2-phenyl-5-(4H)oxazolone derivatives

The reaction of oxazolone 1a with hydrazine hydrate at room temperature afforded new intermediate. 4-benzoylamino-3-phenyl-(1,2H)pyrazoliden-5-one 2,might reacts through Micheal addition and ring opening of the oxazolones 1a and 1b with sodium ethoxide afforded propenate ester derivatives 3.

Benzoate Anion‐Intercalated Layered Cobalt Hydroxide Nanoarray: An Efficient Electrocatalyst for the Oxygen Evolution Reaction

Efficient oxygen evolution reaction (OER) catalysts are highly desired to improve the overall efficiency of electrochemical water splitting. We develop a benzoate anion-intercalated layered cobalt hydroxide nanobelt array on nickel foam (benzoate-Co(OH)₂ /NF) through a one-pot hydrothermal process. As a 3 D electrode, benzoate-Co(OH)₂ /NF with an expanded interlayer spacing (14.72 Å) drives a high OER catalytic current density of 50 mA cm^-2 at an overpotential of 291 mV, outperforming its carbonate anion-intercalated counterpart with a lower interlayer spacing of 8.81 Å (337 mV overpotential at 50 mA cm^-2 ). Moreover, this benzoate-Co(OH)₂ /NF can maintain its catalytic activity for 21 h.

Optical properties of novel environmentally benign biologically active ferrocenyl substituted chromophores: A detailed insight via experimental and theoretical approach

CCDC 1890943: Experimental Crystal Structure Determination

Synthesis and Pressure Sensing Properties of Pristine Zinc Oxide Nanopowder and its Blend with Carbon Nanotubes

Zinc oxide (ZnO) nanopowder of size 50±10 nm has been synthesized using low temperature synthesis technique. The ZnO and multiwall carbon nanotubes (CNTs) were mixed in equal amounts. Both types of powders (ZnO and ZnO-CNTs) were tested to measure the effect of pressure using a specially designed transducer. Upon rising pressure from zero to 8.15 kN/m2, the change in impedance was found 35% and 17% and change in capacitance was 41% and 10% while the change in impedance was 36% and 38%, respectively for ZnO and ZnOCNTs nanopowders. The observed changes in the electrical parameters may be regarded as the sample’s densification and porosity reduction due to pressure. With respect to ZnO-CNTs the ZnO shows higher change in resistance; that can be credited to displacement currents. Keywords: Capacitance, carbon nanotubes (CNTs), impedance, pressure sensing, transducer, zinc oxide nanopowder.