Many-body effects in electrochemisorption: Part IV. Multi-boson formalism

Several channels provided by many-body couplings — both fermion-fermion and fermion-boson — for the evolution of the chemisorption system are discussed. This provides an opportunity of a systematic study of the effects of correlations reflected through the intricate pole structure of the absorbate Green functions. The results of Newns, Anda and others in the context of chemisorption are generalized.     

Mössbauer studies in reentrant spin glass (Pd x Pt1−x )3Fe

Mössbauer and Magnetization studies in the reentrant spin glass regime of the series (Pd_x Pt_1–x)₃ Fe clarifies some aspects of the multiple magnetic phase transitions. The data presented refute the presence of a long range ferromagnetic order at temperatures between the spin glass and the paramagnetic states. The ferromagnetic-like response can arise from the presence of magnetic clusters.     

ChemInform Abstract: Study of Phase Transformation in BaTe2O6 by in situ High‐Pressure X‐Ray Diffraction,Raman Spectroscopy,and First‐Principles Calculations.

The title compound is synthesized by solid state reaction of a stoichiometric mixture of BaCO₃ and TeO₂ (air, 550 °C for 6 h, and 650 °C for 12 h).     

Catalytic action of Mn‐superoxide dismutase in scavenging superoxide radical anion by double hydrogen abstraction from dihydrolipoic acid: A theoretical study

The mechanism of scavenging superoxide radical anion ( ) by dihydrolipoic acid (diLA) in absence and presence of the enzyme Manganese‐superoxide dismutase (Mn‐SOD) has been investigated using density functional theory. Mn‐SOD was modelled by a complex of a manganese cation (Mn²⁺) bonded to three similar molecules having a histidine ring each and a water molecule. It has been shown that the scavenging mechanism involves double hydrogen abstraction by from different pairs of neighboring sites of diLA. It has been found that diLA alone cannot scavenge superoxide radical anions efficiently as the barrier energies involved in the reactions are very high. However, in presence of Mn‐SOD, owing to its catalytic action, the corresponding reactions become barrierless due to which superoxide radical anions would be scavenged highly efficiently. H₂O₂ formed from superoxide radical anion due to double hydrogen abstraction from diLA is scavenged by diLA alone barrierlessly without involving Mn‐SOD or any other catalyst.     

高效固体酸SBA-15-Zr(OTf)3催化胺或醇开环环氧化合物

通过简单的一锅两步法制备了三氟金属(铝,钛,锆)接枝介孔SBA-15 (AlTf/S,TiTf/S,ZrTf/S)固体酸材料,并通过XRD,N2吸附,TGA,FTIR,原位吡啶FTIR和元素分析对这些材料进行了详细的表征.其中,ZrTf/S能够高效催化环氧化物温和条件下被胺或醇开环生成对应β-氨基醇或β-烷氧基醇,并且催化剂能循环利用.ZrTf/S相较于AlTf/S和TiTf/S酸性最强,因而催化活性也最高.     

Enhancement of electrical conductivity,director relaxation frequency and slope of electro-optical characteristics in the composites of single-walled carbon nanotubes and a strongly polar nematic liquid crystal

In the present work, single-walled carbon nanotubes (SWCNTs) were dispersed in a room temperature nematic liquid crystal 4-pentyl-4′-cyanobiphenyl at the concentration of 0.02 and 0.05 wt%. Differential scanning calorimetry and temperature-dependent dielectric studies suggest decrease in clearing temperature of the composite materials as compared to the pure material. Ionic conductivity increases by two orders of magnitude due to the dispersion of such a low concentration (0.05 wt%) of SWCNTs. Dielectric studies also show that the presence of the SWCNTs decreases the effective longitudinal as well as transverse components of the dielectric permittivity. For homeotropic aligned samples, a relaxation mechanism has been detected in the lower MHz region both for the pure as well as dispersed samples. Presence of SWCNTs increases the relaxation frequency corresponding to flip-flop motion of molecules around their short axes. From frequency-dependent dielectric studies, important dielectric parameters such as relaxation frequency, dielectric strength and distribution parameters have been determined. Electro-optical experiments show that the threshold voltage decreases and the steepness of the transmission voltage curve improves due to the dispersion of SWCNTs.     

Comparative Pharmacokinetics Profile of Vasa Swaras with Vasicine and Vasicinone

An RP-LC method was developed and validated for comparing the pharmacokinetics profile of Vasa Swaras (leaf juice of Adhatoda vasica Nees., Fam. Acanthaceae) with that of the pure vasicine and vasicinone (chief marker compounds of A. vasica) upon oral administration of Vasa Swaras in rats, and also in different animal groups. Significant difference with p < 0.05 was found in the oral bioavailability of vasicine and vasicinone when administered as Vasa Swaras and as single vasicine and/or vasicinone. Vasicine and vasicinone were found to be more bioavailable from Vasa Swaras than pure vasicine and/or vasicinone.     

Theoretical studies of decomposition kinetics of CF3CCl2O radical

The unimolecular decomposition reaction of CF₃CCl₂O radical has been investigated using theoretical methods. Two most important channels of decomposition occurring via C–C bond scission and Cl elimination have been considered during the present investigation. Ab initio quantum mechanical calculations are performed to get optimized structure and vibrational frequencies at DFT and MP2 levels of theory. Energetics are further refined by the application of a modified Gaussian-2 method, G2M(CC,MP2). The thermal rate constants for the decomposition reactions involved are evaluated using Canonical Transition State Theory (CTST) utilizing the ab initio data. Rate constants for C–C bond scission and Cl elimination are found to be 6.7 × 10⁶ and 1.1 × 10⁸ s^?1, respectively, at 298 K and 1 atm pressure with an energy barrier of 8.6 and 6.5 kcal/mol, respectively. These values suggest that Cl elimination is the dominant process during the decomposition of the CF₃CCl₂O radical. Transition states are searched on the potential energy surface of the decomposition reactions involved and are characterized by the existence of only one imaginary frequency (NIMAG = 1) during frequency calculation. The existence of transition states on the corresponding potential energy surface is further ascertained by performing intrinsic reaction coordinate (IRC) calculation.