Role of tunneling of hydrogen in photoenolization of a ketone

Photoenolization of a ketone in its lowest triplet state was examined using the AM 1 semiempirical molecular orbital method with complete geometry optimization at the configuration interaction level in the restricted Hartree–Fock frame. The theoretical barrier fits with a polynomial given by Eq. (1) and the probability of tunneling of hydrogen was calculated by the WKB method. The density of states above the zero-point level was estimated by the Whitten–Rabinovitch approximation. Rate constants for the hydrogen and deuterium-abstraction processes via tunneling were then computed at different temperatures. © 1994 John Wiley & Sons, Inc.     

Monitoring Membrane Protein Conformational Heterogeneity by Fluorescence Lifetime Distribution Analysis Using the Maximum Entropy Method

Due to the inherent difficulty in crystallizing membrane proteins, approaches based on fluorescence spectroscopy have proved useful in elucidating their conformational characteristics. The ion channel peptide gramicidin serves as an excellent prototype for monitoring membrane protein conformation and dynamics due to a number of reasons. We have analyzed conformational heterogeneity in membrane-bound gramicidin using fluorescence lifetime distribution analysis of tryptophan residues by the maximum entropy method (MEM). MEM represents a model-free and robust approach for analyzing fluorescence lifetime distribution. In this paper, we show for the first time, that fluorescence lifetime distribution analysis using MEM could be a convenient approach to monitor conformational heterogeneity in membrane-bound gramicidin in particular and membrane proteins in general. Lifetime distribution analysis by MEM therefore provides a novel window to monitor conformational transitions in membrane proteins.     

Design of medium energy beam transport line between the RFQ and the Linac in the radioactive ion beam facility at VECC,Kolkata

The design of a medium energy beam transport (MEBT) line comprising of a re-buncher and four quadrupoles, two upstream and the other two downstream of the re-buncher, has been presented. The design was done to ensure almost 100% transport of heavy-ion beams of about 99 keV/u energy from RFQ having a q/A not less than 1/14 through the re-buncher and then through IH Linac of about 0.6 m length in which beam would be accelerated to about 185 keV/u. The re-buncher has been designed to operate at 37.8 MHz, the resonating frequency of both the RFQ and the IH Linac. The entire beam line has been installed and recently O⁵⁺ beam from RFQ has been transported through the re-buncher and subsequently accelerated in the IH Linac successfully.     

Nature of Nonlocality in Triangle Network based on Elegant Joint Measurement

Defining nonlocality in a no-input closed quantum network scenario is a new area of interest nowadays. Gisin, in [Entropy 21, 325 (2019)], proposed a possible condition for non-tri-locality of the trivial no-input closed network scenario, triangle network, by introducing a new kind of joint measurement bases and a probability bound. In [npj Quantum Information (2020) 6:70] they found a shred of numerical evidence in support of Gisin's probability bound. Now based on that probability bound, it finds the nature of the correlation in a triangle network scenario. This study observes how far the probability lies from that Gisin's bound with every possible combination of entangled and local pure states distributed from three independent quantum sources. Here, it uses the generalized Elegant Joint Measurements bases for each party and find that there is a dependency of non-locality on the entanglement of these joint measurement bases. It also checks the probability bound for the polygon structure.     

A phenomenological model for bake hardening in minimal carbon steels

The essence of bake hardening is to exploit the classical strain ageing in a positive way to increase the strength of the formed steel sheets used in outer body panel of a passenger car during the paint-baking operation. A new model that takes into account the strengthening contributions from Cottrell atmosphere and precipitate formation has been developed in the present work. The model predicts the increase in strength as a function of the amount of free solute C (calculated as a function of the annealing temperature), the amount of deformation, ageing temperature and time. The model predictions have been found to agree quite well with the experimental results; the individual contributions of Cottrell atmosphere and precipitation strengthening have been quantified.     

Photo-driven molecular devices

In this critical review, we discuss switching of the light-powered bistable rotaxanes and catenanes and highlight the practical applications of some of these systems. Photoactive molecular and supramolecular machines are comprised of two parts-1) a switching element, based on noncovalent interactions within the recognition units, which is responsible for executing mechanical movement, and 2) a light-harvesting unit which utilizes light to control the competitive interactions between the recognition sites. We also survey another class of molecular devices, namely molecular rotary motors--i.e., those that behave like their macroscopic counterparts--in which photochemically and thermally induced mechanical movement relies on isomerizations of a pivotal C=C bond, leading to a rotation of the top propeller part with respect to the stationary bottom part of the helical shaped chiral molecule. (146 references.).     

Synergistic effect of magnesium and fluorine doping on the electrochemical performance of lithium-manganese rich (LMR)-based Ni-Mn-Co-oxide (NMC) cathodes for lithium-ion batteries

Mg-doped-LMR-NMC (Li_1.2Ni_0.15-xMg_xMn_0.55Co_0.1 O₂) is synthesized by combustion method followed by fluorine doping by solid-state synthesis. In this approach, we substituted the Ni²⁺ by Mg²⁺ in varying mole percentages (x = 0.02, 0.05, 0.08) and partly oxygen by fluorine (LiF: LMR-NMC = 1:50 wt%). The synergistic effect of both magnesium and fluorine substitution on electrochemical performance of LMR-NMC is studied by electrochemical impedance spectroscopy and galvanostatic-charge-discharge cycling. Mg-F-doped LMR-NMC (Mg 0.02 mol) composite cathodes shows excellent discharge capacity of ~300 mAh g^?1 at C/20 rate whereas pristine LMR-NMC shows the initial capacity around 250 mAh g^?1 in the voltage range between 2.5 and 4.7 V. Mg-F-doped LMR-NMC shows lesser Ohmic and charge transfer resistance, cycles well, and delivers a stable high capacity of ~280 mAh g^?1 at C/10 rate. The voltage decay which is the major issue of LMR-NMC is minimized in Mg-F-doped LMR-NMC compared to pristine LMR-NMC.     

Synthesis,Crystal Structure,Spectral and Thermal Studies of (<Emphasis Type="Italic">E</Emphasis>)-4-Dimethamino[(1-phenylethyl)iminomethyl]benzyne

Abstract  

Schiff-base compound (E)-4-dimethamino[(1-phenylethyl)iminomethyl]benzyne was synthesized and characterized by elemental analyses (CHN), FT-IR and ¹H-NMR spectroscopic techniques and thermogravimetric analyses (TG). Crystal structure of the title compound was obtained by single crystal X-ray diffraction. The title compound crystallizes in the monoclinic space group P2₁ with unit cell parameters: a = 8.5283(2), b = 6.0699(2), c = 13.6997(4) Ǻ, β = 91.471(2)°, V = 708.94(4) Ǻ³ and Z = 2.