http://nopr.niscpr.res.in/handle/123456789/41720 2026-10-09T23:04:23Z http://nopr.niscpr.res.in/handle/123456789/41743 Title: DFT studies on role of methoxy group in radical scavenging ability of quebrachitol and viscumitol Authors: Jeevitha, D; Sadasivam, K; Praveena, R Abstract: The structure of quebrachitol and the influence of methoxy group on its radical scavenging ability is investigated by DFT studies. To study its electron donating ability, bond dissociation enthalpy (O-H BDE), frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) and molecular descriptors of quebrachitol and viscumitol are computed and compared. Charge delocalization and stability of the compounds are analyzed by natural bond orbital (NBO) method. The 4-OH radical of quebrachitol and 3-OH radical of viscumitol possess the least BDE and exhibit weak intramolecular hydrogen bonds which are clearly illustrated by NBO. The results show that quebrachitol, which has one methoxy group, can act as better radical scavenger than viscumitol having two methoxy groups at the same ring. The fundamental vibrational modes and wave numbers of quebrachitol are characterized theoretically based on potential energy distribution. Page(s): 469-478 2017-05-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/41742 Title: Structural characterization and photocatalytic properties of hydrothermally synthesized Ni²⁺-TiO₂ nanoparticles for dye degradation under direct sunlight Authors: Kamble, Ravi; Sabale, Sandip; Chikode, Prashant; Puri, Vijaya; Mahajan, Smita Abstract: ANi²⁺-TiO₂ photocatalyst, efficient and highly active in sunlight has been prepared by a simple hydrothermal method using titanium isopropoxide (TTIP) precursor. The synthesized nanoparticles (NPs) have been analysed to determine its structural, optical, morphological and compositional properties using X-ray diffraction, Raman, UV-DRS, photoluminescence, XPS, TEM and EDS. The EDS micrograph confirms the existence of Ni²⁺ atoms (0.65, 1.32 and 1.60 wt.%) in the TiO₂ matrix. The average particle size obtained from TEM is 8-11 nm and is in good agreement with XRD results. Raman bands at 641.44 cm^-1, 517.42 cm^-1 and 398.43 cm^-1 further confirm pure phase anatase in all samples. XPS shows the substitution of Ti⁴⁺ ions by Ni²⁺ ions in the TiO₂ host lattice. The photocatalytic activity of these nanoparticles have been studied using malachite green dye under UV light, visible light and direct sunlight. The crystallite size and band gap decreases with increase in Ni²⁺ concentration which increase its catalytic activity under sunlight. The photocatalyst, Ni²⁺-TiO₂ (1.60 wt.%), shows excellent photocatalytic activity in the visible and direct sunlight and hence it is a promising for environmental friendly photocatalytic applications. Page(s): 479-487 2017-05-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/41741 Title: Cu-ZSM-5 catalyzed low-temperature hydrogen peroxide-induced methane- to-methanol conversion Authors: Zhang, Y; Allard, L F; Li, Z; Kidder, M; Narula, C K Abstract: We report herein that Cu-ZSM-5 is an effective catalyst for methane oxidation with hydrogen peroxide, provided Cu-ZSM-5 is synthesized by ion exchange. The reaction conditions for efficient conversion of methane to methanol over Cu-ZSM-5 are also reported. Page(s): 488-492 2017-05-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/41740 Title: Poly(<i>o</i>-toluidine) salt as low cost electrode material for high performance electrochemical supercapacitor Authors: Gul, Hajera; Gul, Salma; Shah, Anwar-ul-Haq Ali; Bilal, Salma Abstract: Binder-free, low cost poly(<i>o</i>-toluidine) (POT) has been synthesized by emulsion polymerization method. The synthesized POT salt has been tested for supercapacitor application through cyclic voltammetry and galvanostatic charge discharge analysis. The POT salt exhibits a specific capacitance value of 301 F/g. The synthesized material was further characterized by FTIR, UV-visible spectroscopy and X-ray diffraction analysis. Page(s): 493-500 2017-05-01T00:00:00Z