http://nopr.niscair.res.in/handle/123456789/10528 Search the Channel search http://nopr.niscair.res.in/simple-search http://nopr.niscair.res.in/handle/123456789/10536 Title: Oxidation kinetics of arylthioureas by cetyltrimethylammonium dichromate <br/> <br/>Authors: Sahoo, Prangya Rani; Sahu, Sandhyamayee; Patel, Sabita; Mishra, B K <br/> <br/>Abstract: Arylthioureas, which are toxic, on oxidation by cetyltrimethylammonium dichromate in acetic acid undergo desulphurization to the corresponding non-toxic arylureas. The mechanism of the oxidation reaction has been studied spectrophotometrically. The rate of reaction is found to be dependent on [CTADC], [phenylthiourea], [acid], [surfactant], polarity of the solvents and reaction temperature. The reaction is fractional order with respect to [substrate] and is catalyzed by acid. With increase in [CTADC], the rate constant decreases. The structure of the substituents has no significant effect on the rate constant. On the basis of various observations, a mechanism has been proposed for the oxidation reaction. <br/> <br/>Page(s): 1483-1487 Fri, 29 Oct 2010 22:58:59 GMT http://nopr.niscair.res.in/handle/123456789/10535 Title: Synthesis, crystal structure and characterization of an organically templated cobalt phosphate supramolecule <br/> <br/>Authors: You, Xiaoyan; Zhu, Lixia <br/> <br/>Abstract: A novel organically templated cobalt phosphate supramolecule, [Co(H₂O)₆]₂[HPO₄]₄·2(C₂N₂H₁₀), has been synthesized hydro-thermally and characterized by single crystal X-ray diffraction, vibrational spectroscopy, elemental analysis and TGA-DSC. The title compound crystallizes in monoclinic system, space group <i style="">P</i>2(1)/<i style="">c</i>, <i style="">a </i>= 6.27(3) Å, <i style="">b </i>= 16.367(8) Å, <i style="">c </i>= 14.736(7) Å, α = 90.00°, β = 91.405(7)°, γ = 90.00°, <i style="">V </i>= 1512.2(3) ų, <i style="">Z </i>= 2. The structure of the title compound consists of four isolated PO₃(OH) tetrahedrons, two cobalt complex cation [Co(H₂O)₆]²⁺ and two diprotonated ethylenediamine molecules. The PO₃(OH) tetrahedrons and cobalt octahedras are linked together via hydrogen bonding interaction, forming an open framework architecture. Protonated ethylenediamine molecules reside in the spacing of the framework and compensate the charge balance. <br/> <br/>Page(s): 1478-1482 Fri, 29 Oct 2010 22:58:59 GMT http://nopr.niscair.res.in/handle/123456789/10534 Title: Synthesis, characterization and properties of a water-rich calcium(II)-4-nitrobenzoate <br/> <br/>Authors: Srinivasan, Bikshandarkoil R; Shetgaonkar, Santosh Y; Kohli, Sabeta; Rajnikant <br/> <br/>Abstract: Solid state reaction of [Ca(H₂O)₄(4-nba)₂] (4-nba = 4-nitrobenzoate) with 2-aminopyridine (2-ap) at 100 °C results in the formation of an anhydrous compound, [Ca(2-ap)(4-nba)₂], while in aqueous solution, the coordination sphere of Ca(II) in [Ca(H₂O)₄(4-nba)₂] reorganises in the presence of 2-ap resulting in the formation of a water-rich Ca(II) compound, [Ca(H₂O)₆(4-nba)](4-nba)(2-ap)·H₂O. A comparative study of differently aquated 4-nitrobenzoates of Ca(II) is described. <br/> <br/>Page(s): 1468-1477 Fri, 29 Oct 2010 22:58:59 GMT http://nopr.niscair.res.in/handle/123456789/10533 Title: Electronic structures of the electron donor-acceptor complexes of fullerenes C₆₀ and C₇₀ with azulene and some of its derivatives employing <i>ab initio</i> and DFT methods <br/> <br/>Authors: Manna, Tapas; Banerjee, Shrabanti; Bhattacharya, Sumanta <br/> <br/>Abstract: Quantum mechanical calculations have been carried out to determine the structural and electronic properties of the electron donor-acceptor complexes of C₆₀ and C₇₀ with azulene and some of its derivative, viz, 1,3-dichloroazulene, 2-hydroxyazulene and 4,6,8-trimetrhyl azulene. The molecules studied are optimized first with semi-empirical molecular orbital theory at the third parametric level, and, then further optimized by Hartree Fock method. The optimized geometries, calculated energies, spatial distribution, HOMO and LUMO energies along with the electrostatic potential maps of the individual molecules and the electron donor-acceptor complexes are obtained by <i style="">ab initio</i> and density functional theory methods. The results suggest that the LUMO state of these complexes is localized on the fullerene moiety whereas the HOMO state is positioned on the azulenes. The energy difference of localized LUMO levels strongly depend on the functional group attached to the azulene and the structure of the fullerene-azulene molecular complexes. <br/> <br/>Page(s): 1461-1467 Fri, 29 Oct 2010 22:58:59 GMT