Hydrogen atom abstraction from Piperazine by hydroxyl radical: a theoretical investigation

Dual level of quantum mechanical calculations have been carried out for hydrogen abstraction from Piperazine [HN(CH₂CH₂)₂NH] initiated by OH radical. Geometry optimisation and frequency calculations of all species involved in the titled reaction have been performed at M06-2X/6-31+G(d,p) level of theory. For the accuracy in the thermochemistry and kinetics data, single-point energy calculations have been further carried out at coupled cluster CCSD(T) method along with 6-311G(d,p) basis set. An energy profile diagram for the reaction has been plotted along with pre-reactive and post-reactive complexes at entrance and exit channels. Intrinsic reaction coordinates (IRCs) calculations have been performed for identification of real transition states that connect it via reactant to product. Our result shows that the H-atom abstraction takes place from the C–H position of Piperazine. The rate constant is calculated using canonical transition state theory (CTST) is found to be 2.86 × 10^?10 cm³ molecule^?1 s^?1 which is in good agreement with the reported experimental rate constant (2.38 ± 0.28) × 10^?10 cm³ molecule^?1 s^?1 at 298 K. We have also reported rate constant for the temperature range 300–500 K. Using group-balance isodesmic reaction, the standard enthalpies of formation for Piperazine and product radicals generated by hydrogen abstraction are reported. The branching ratios for both reaction channel (i.e. H-abstraction from –CH₂ and –NH position of Piperazine) are found to be 93% and 7%, respectively. The calculated atmospheric life time of Piperazine is found to be 0.97 hour.     

Effect of polysorbate plasticizer on the structural and ion conduction properties of PEO–NH<Subscript>4</Subscript>PF<Subscript>6</Subscript> solid polymer electrolyte

Effects of a new plasticizer, polysorbate 80, on the structural and electrochemical properties of PEO–NH₄PF₆ polymer electrolyte system have been investigated. X-ray diffraction studies show significant increase in amorphicity of the solid polymer electrolyte on introduction of the plasticizer, which is also supported by lesser-dense spherulites observed in the SEM micrographs. The room temperature ionic conductivity of the electrolyte shows an increase of about two orders of magnitude (σ_max～10^?5 S/cm) on plasticization. The frequency dependence of the conductivity has been found to obey the Jonscher’s power law and slower backward ion hopping on plasticization. The polymer electrolyte shows protonic conduction as confirmed using cyclic voltammetry study. The studies show that polysorbate 80 is a promising plasticizer for semicrystalline polymer electrolytes.     

Working group report: Flavor physics and model building

This is the report of flavor physics and model building working group at WHEPP-9. While activites in flavor physics have been mainly focused on B-physics, those in model building have been primarily devoted to neutrino physics. We present summary of working group discussions carried out during the workshop in the above fields, and also briefly review the progress made in some projects subsequently.     

Effect of high‐energy light‐ion irradiation on SI‐GaAs and GaAs:Cr as observed by Raman spectroscopy

The structural evolutions of high‐energy (50 MeV) lithium ion (Li³⁺) irradiated undoped semi‐insulating GaAs (SI‐GaAs) and chromium‐doped SI‐GaAs (GaAs:Cr) were investigated by Raman measurements. It is shown that high‐energy Li³⁺ irradiation causes amorphization beyond a fluence of 3 × 10¹³ ions/cm² in undoped SI‐GaAs. Interestingly, the same fluence of ions does not seem to affect the crystallinity in GaAs:Cr appreciably. The effect of ion irradiation on the change in lattice ordering and anharmonicity of the phonon modes of undoped SI‐GaAs and GaAs:Cr is also compared. Copyright © 2011 John Wiley & Sons, Ltd.     

A measurement of the neutral current electroweak parameters using the fermilab narrow band neutrino beam

We report a measurement of the electroweak parameters sin₂θ ^w and ? based on the ratios of neutral current to charged current events measured in the Fermilab narrow-band neutrino beam at energies of 30–240 GeV. The data are fully corrected for radiative effects, heavy-quark production, and other effects. The best value for sin₂θ ^w obtained, sin₂θ ^w =0.239±0.011, is consistent with the most recent values fromW andZ production, as well as from other neutrino experiments.     

Modifications in track registration response of PADC detector by energetic protons

It has been well established that different ionising radiations modify the track registration properties of dielectric solids. In an effort to study the response of Polyallyl diglycol carbonate (PADC Homalite) detector towards fission fragment, PADC detectors were exposed to 10⁴ Gy dose of 62 MeV protons and then one set of samples were exposed to fission fragments from a ²⁵²Cf source. Two of these detectors were containing a thin layer of Buckminsterfullerene (C₆₀). The study of the etched tracks by Leitz Optical Microscope reveals that the track diameters are enhanced by more than 70% in the proton irradiated zone as compared to that in the unirradiated zone. Scanning Electron Microscopy was performed after etching the sample in 6 N NaOH at 55°C for different etching times, to study the details of the surface modifications due to proton irradiation of PADC detectors with and without C₆₀ layer. Our observations revealed that the diameters and density of proton tracks have increased with etching time on the surface facing the fullerene layer as well as the other surface. However, a relatively more open structure of the etched surface containing C₆₀ as compared to the bare one may be an indication of the extra damage caused by the energy released upon the destruction of C₆₀ molecules by energetic protons.     

Coplanar Waveguide Characterization with Thick Metal Coating

Coplanar waveguides (CPW) used in microwave integrated circuits are significantly dispersive. An analytical approximation to the frequency dependence of both _eff and _c of CPW with finite metallisation thickness and conductivity is discussed. The effect of increasing loss tangent on dielectric constant is also presented.     

CTV Based Sensor for the Rapid Detection of Nitro Toluene With Computational Studies and Molecular Modelling

Journal of Fluorescence - A new tri-naphthoylated Cyclotriveratrylene molecule has been synthesized for the rapid and sensitive detection of 4-nitrotoluene (4-NT) among various nitro aromatic...