Thiolate-bridged nickel-copper complexes: a binuclear model for the catalytic site of acetyl coenzyme a synthase?

Reaction of the nickel metalloligands [EtN2S2]Ni (EtN2S2, N,N'-diethyl-3,7-diazanonane-1,9-dithiolate) or K2[Ni(phmi)] (phmi, N,N'-1,2-phenylenebis(2-sulfanyl-2-methylpropionamide)) with [Cu(CH3CN)4]BF4 yields polynuclear complexes in which two copper(I) ions are bridged by the nickel metalloligands. Alternatively, reaction with the Cu(I) source, [(PhTttBu)Cu] (PhTttBu, phenyltris((tert-butylthio)methyl)borate), generates discrete binuclear NiCu complexes that may serve as models of the acetyl coenzyme A synthase active site. The binuclear species react reversibly with CO via rupture of the thiolate bridges.     

Shear-induced nano-macro structural transition in a polymeric bicontinuous microemulsion

Bicontinuous microemulsions arise in a narrow concentration range for ternary blends containing two immiscible homopolymers and the corresponding diblock copolymer. Steady shear reveals four distinct regimes of response as a function of shear rate, corresponding to flow-induced transitions in fluid structure. In situ neutron scattering shows flow-induced anisotropy in the nanometer-scale microemulsion structure at moderate shear rates, while higher rates induce bulk phase separation, with micron-size morphology, which is characterized with in situ light scattering and optical microscopy.     

Comparison of thermomagnetic history effects in weakly pinned single crystals of R 3Rh4Sn13 (R=Yb, Ca)

A comparative study of the thermomagnetic memory effects of J _c in two weakly pinned low T _c superconductors, Ca₃Rh₄Sn₁₃ (CaRhSn) and Yb₃Rh₄Sn₁₃ (YbRhSn), is presented. In both the systems, the peak effect (PE) phenomenon appears as an order-disorder transformation through stepwise amorphization of the flux line lattice (FLL). However, in CaRhSn. we can witness another disorder-driven transition (Bragg glass (BG) to a vortex glass (VG) in a distinct manner as in a single crystal of high T _c YBa₂Cu₃O_7-δ for H‖c.     

Human hair as a pollutant dosimeter

Human hair has been proved to be a better dosimeter than even blood for tracing most of the heavy metal toxins when they penetrate the biosphere. The high precision of the neutron activation analysis (NAA) enabled researchers to elegantly differentiate between endogenous and exogenous contamination and to thoroughly study poisonings caused by these physiologically-unimportant elements. An extensive amount of bench-scale work has been accomplished in these laboratories to show the capacity of INAA to detect the presence of 10 nuclides (or more) with a precision of about 5%. The principal objective of the present study was to employ this assaying power and the tendency of scalp hair to uptake metals from aqueous solutions, to design an adsorption system which can easily be used by the waste-management people who are searching for a cost-effective technique to monitor and remove these pollutants from relatively large volumes of industrial effluents.     

Ab initio potential energy curve for CH bond dissociation in methane

Ab initio calculations on CH₄ → CH₃ + H were performed at the MP4/6-31G** level including all single, double triple and quadruple excitations. Although triple excitations have little effect on the dissociation energy, they are very important in the 2–3 Å range. The potential curve appears to rise more sharply than a Morse curve in this region. Correlation effects are not important for the HCH angle optimization.     

Cresols—An investigation into their electronic structure and spectra

The three isomeric cresols were subjected to the all-valence-electron CNDO/2 andPPP-CI calculations. Results from this study were used:

1. to compare the electronic structures of these isomers vis-à-vis parent compounds—phenol and toluene,
2. to obtain a quantitative picture of their chemical reactivities and electronic absorption spectra.

Using the σ-core charges derived from CNDO/2 calculations and subsequently revising the valence-state ionisation potential and one-center-two-electron repulsion integrals, thePPP-CI calculations were performed on the title compounds according toNishimoto andForster scheme. In these calculations the pseudo-unsaturated nature of the methyl group has been given due consideration. In spectral assignment, compared to the conventionalPPP approach, the CNDO/2-basedPPP-CI method gave a better agreement with the experimental data.     

Effect of Cr on hyperfine parameters in a-Fe-Cr-Si-B alloys

Mössbauer studies on a-Fe_80–xCr_xSi₈B₁₂ (x = 0,2,...12) at 5K have been reported. The average hyperfine field and width of P(H) distribution have been analysed by a model which assumes a random distribution of Cr atoms. On assumption that the hyperfine field distribution of Fe atom with r number of Cr nearest neighbours is given by a gaussian with a mean field H_r =H_o - rC₁ + r²C₂; C and C₂ being constants; broad features of Mössbauer spectra are explained.