Ab Initio Study on the Stability of NgnBe2N2, NgnBe3N2 and NgBeSiN2 Clusters

The global minima of Be₂N₂, Be₃N₂ and BeSiN₂ clusters are identified using a modified stochastic kick methodology. The structure, stability and bonding nature of these clusters bound to noble gas (Ng) atoms are studied at the MP2/def2‐QZVPPD level of theory. Positive Be?Ng bond dissociation energy, which gradually increases down Group 18 from He to Rn, indicates the bound nature of Ng atoms. All of the Ng‐binding processes are exothermic in nature. The Xe and Rn binding to Be₂N₂ and Be₃N₂ clusters and Ar?Rn binding to BeSiN₂ are exergonic processes at room temperature; however, for the lighter Ng atoms, lower temperatures are needed. Natural population analysis, Wiberg bond index computations, electron density analysis, and energy decomposition analysis are performed to better understand the nature of Be?Ng bonds.     

XNBR/LDH nanocomposites: Effect of vulcanization and organic modifier on nanofiller dispersion and strain‐induced crystallization

In elastomer/organo clay nanocomposites, the morphological characteristics, and hence the mechanical properties, of the vulcanizates are strongly influenced by the organic modifier and the vulcanization process. When the elastomer itself undergoes strain‐induced crystallization, both the organic modifier and the dispersed filler particles could significantly influence the crystallization process. These phenomena are very common in case of natural rubber‐based vulcanizates. In this study, the similar effects have been demonstrated with carboxylated nitrile rubber (XNBR) and organically modified layered double hydroxide (O‐LDH)‐based nanocomposites. The effect of size of the organic modifier was obviously visible on the interlayer distance of O‐LDH and also on the morphological reorganization of the dispersed O‐LDH particles during vulcanization process. The strain‐induced crystallization of the XNBR was found to be strongly dependent on the morphological change that occurs during vulcanization process. © 2010 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2010     

Studies on manganese-nodule leached residues; 1. Physicochemical characterization and its adsorption behavior toward Ni(2+) in aqueous system

Physicochemical characterization of manganese-nodule leached residues was carried out by chemical analyses, XRD, TG-DTA, surface area measurement, and FTIR techniques. The material is very fine-grained (<75 microm), is cryptocrystalline to amorphous in nature, and contains mainly of delta-MnO(2), quartz (alpha-SiO(2)), and zeolite/feldspar minerals. Physically adsorbed sulfates in the leached residue are removed by repeated water washing and the washed sample shows an appreciable increase in surface area. This is indicated by the absence of 1387 and 1099 cm(-1) peaks in the IR spectrum of the washed sample. The adsorption behavior of the washed sample toward Ni(2+) was recorded as a function of time, pH, temperature, and concentrations of adsorbent and adsorbate.     

Synthesis of methanesulfonyl chloride (MSC) from methane and sulfuryl chloride

Methane is transformed selectively to methanesulfonyl chloride at low temperature by liquid-phase reaction of methane with SO(2)Cl(2) in the presence of a free radical initiator and a promoter using 100% H(2)SO(4) as the solvent.     

Direct oxidation of methane to acetic acid catalyzed by Pd2+ and Cu2+ in the presence of molecular oxygen

Methane is catalytically converted primarily to acetic acid in concentrated sulfuric acid using a combination of Pd(2+) and Cu(2+) in the presence of oxygen.     

Solution phase evolution of AuSe nanoalloys in Triton X-100 under UV-photoactivation

A solution phase UV-irradiation technique has been exploited to produce an AuSe nanoalloy through fusion of preformed Au (photoproduced) and Se (chemically prepared) in a micellar (TX-100) medium.     

A Sharp Inequality of Markov Type for Polynomials Associated with Laguerre Weight

The best possible constant A_n in an inequality of Markov type

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, where ·_[0, ∞) denotes the sup-norm on the half real line [0, ∞) and p_n is an arbitrary polynomial of degree at most n, is determined in terms of the weighted Chebyshev polynomials associated with the Laguerre weight e^−x on [0, ∞).     

Redox Non‐Innocence and Isomer‐Specific Oxidative Functionalization of Ruthenium‐Coordinated β‐Ketoiminate

This article deals with isomeric ruthenium complexes [Ru^III(L^R)₂(acac)] (S=1/2) involving unsymmetric β‐ketoiminates (AcNac) (L^R=R‐AcNac, R=H ( 1 ), Cl ( 2 ), OMe ( 3 ); acac=acetylacetonate) [R=para‐substituents (H, Cl, OMe) of N‐bearing aryl group]. The isomeric identities of the complexes, cct (cis‐cis‐trans, blue, a ), ctc (cis‐trans‐cis, green, b ) and ccc (cis‐cis‐cis_, pink, c ) with respect to oxygen (acac), oxygen (L) and nitrogen (L) donors, respectively, were authenticated by their single‐crystal X‐ray structures and spectroscopic/electrochemical features. One‐electron reversible oxidation and reduction processes of 1 – 3 led to the electronic formulations of [Ru^III(L)(L ^? )(acac)]⁺ and [Ru^II(L)₂(acac)]^? for 1 ⁺‐ 3 ⁺ (S=1) and 1^? – 3^? (S=0), respectively. The triplet state of 1 ⁺‐ 3 ⁺ was corroborated by its forbidden weak half‐field signal near g≈4.0 at 4 K, revealing the non‐innocent feature of L. Interestingly, among the three isomeric forms ( a – c in 1 – 3 ), the ctc ( b in 2 b or 3 b ) isomer selectively underwent oxidative functionalization at the central β‐carbon (C?H→C=O) of one of the L ligands in air, leading to the formation of diamagnetic [Ru^II(L)(L ′ )(acac)] (L ′ =diketoimine) in 4 / 4′ . Mechanistic aspects of the oxygenation process of AcNac in 2 b were also explored via kinetic and theoretical studies.