http://nopr.niscpr.res.in/handle/123456789/39731 Fri, 09 Oct 2026 11:47:05 GMT 2026-10-09T11:47:05Z http://nopr.niscpr.res.in/handle/123456789/39745 Title: DFT study for radical capture by mitochondria oxidotoxin protective ionic and non-ionic amphiphilic α-phenyl-N-<i>t</i>-butyl nitrone derivatives Authors: Mandal, Sutapa; Acharjee, Nivedita Abstract: DFT analysis for radical capture by a series of biologically active amphiphilic α-phenyl-N-<i>t</i>-butyl nitrone derivatives has been reported in the present study. A detailed analysis of global and local reactivity descriptors has been presented from both natural and electrostatic based charges. Reactivities of the investigated nitrones for radical capture have been compared by interaction energy calculations derived from a perturbative orbital independent theoretical model. The transition states for radical attacks have been located and the activation barriers for radical capture are calculated. The <i>cis</i> attack is found to be energetically favored in each case. Finally, the hyperfine splitting constants have been computed and compared with the reported experimental findings. Page(s): 9-20 Sun, 01 Jan 2017 00:00:00 GMT http://nopr.niscpr.res.in/handle/123456789/39745 2017-01-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/39744 Title: Thermophysical, excess and transport properties of organic solvents with imidazolium based ionic liquids Authors: Saini, Akanksha; Harshvardhan, Aditya; Dey, Ranjan Abstract: Ultrasonic velocity and refractive index have been evaluated for eight binary mixtures comprising imidazolium based ([BMIM][PF₆], [HMIM][PF₆], [OMIM][PF₆] and [MMIM] CH₃SO₄]) ionic liquids with three organic solvents of varying nature, viz., 2-propanol, 2-butanone and ethylacetate, at three different temperatures (293.15, 298.15 and 303.15 K). Evaluation of refractive index has been carried out by eight approaches, whereas five methods have been employed for computation of ultrasonic velocity. Molecular interaction studies have been carried out with the help of intermolecular free length, and interaction parameter. Furthermore, the excess counterpart of the coefficient of thermal expansion has been determined to get a deeper understanding on the behavior in terms of nature and extent of interactions present in these systems. Page(s): 21-35 Sun, 01 Jan 2017 00:00:00 GMT http://nopr.niscpr.res.in/handle/123456789/39744 2017-01-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/39743 Title: Nickel(II) complex based on bis-(1-(pyridin-2-yl-methyl)-benzimidazol-2-yl-methyl) ether and its utilization in the oxidation of 2-amino-4-<i>tert</i>-butylphenol Authors: Khattar, Raghvi; Yadav, Anjana; Mahiya, Kuldeep; Mathur, Pavan Abstract: A mononuclear nickel(II) complex [Ni(L)₂].(NO₃)₂.H₂O is synthesized utilizing a bis-benzimidazolyl ligand (L = bis-(1-(pyridin-2-yl-methyl)-benzimidazol-2-yl-methyl)ether) and characterized by single-crystal X-ray diffraction, elemental analysis, UV-vis and IR spectroscopy. Ni(II) complex crystallizes in the tetragonal system with space group I4₁/a and appears to be propeller-shaped when viewed along the <i>c</i>-axis. The [Ni(L)₂].(NO₃)₂ complex has been utilized for the oxidation for 2-amino-4-<i>tert</i>-butylphenol to 4-<i>tert</i>-butyl-<i>o</i>-benzoquinone in the presence of hydrogen peroxide and the average rate of reaction is calculated to be 63×10^–7 <i>M</i> min^–1. The presence of externally added acetate ion tends to inhibit the rate of reaction. Page(s): 36-42 Sun, 01 Jan 2017 00:00:00 GMT http://nopr.niscpr.res.in/handle/123456789/39743 2017-01-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/39742 Title: Improved photocatalytic performance of (ZnO/TiO₂)-β-CD on decolorization of brilliant green dye under UV light irradiation Authors: Velusamy, P; Lakshmi, G Abstract: The photocatalytic activity of modified semiconductor nanocomposite (ZnO/TiO₂)-β-CD system, for decolorization of brilliant green dye has been studied under UV light (λ_max= 365 nm) irradiation and results are compared with the activities of (ZnO/TiO₂), bare ZnO and bare TiO₂. The nanocomposite has been characterized by X-ray diffraction, scanning electron microscopy, UV-vis diffuse reflectance spectroscopy. UV–visible analysis has also been used to confirm the complexation pattern between β-CD and the dye. Various experimental parameters like ZnO:TiO₂ ratio, initial concentration of dye, irradiation time and <i>p</i>H have been investigated. Kinetic results show that the decolorization reaction follows pseudo-first order kinetics. The mineralization of brilliant green has been confirmed by chemical oxygen demand measurements. A suitable reaction mechanism for decolorization of the dye by (ZnO/TiO₂)-β-CD has also been proposed. The present results show that (ZnO/TiO₂)-β-CD system is an efficient and low cost modified photocatalyst for the treatment of waste water from textile industries. Page(s): 43-49 Sun, 01 Jan 2017 00:00:00 GMT http://nopr.niscpr.res.in/handle/123456789/39742 2017-01-01T00:00:00Z