Asymmetric synthesis of 4,4-disubstituted-2-imidazoli-dinones: potent NK1 antagonists

[structure: see text] A highly efficient and practical synthesis of 4,4-Disubstituted-2-Imidazolidinones utilizing a "self-reproduction of the center of chirality" strategy is described.     

Validated Simultaneous High-Performance Thin-Layer Chromatographic Analysis of Ursolic Acid, β-Sitosterol,Lupeol and Quercetin in the Methanolic Fraction of Ichnocarpus frutescens

JPC – Journal of Planar Chromatography – Modern TLC - A high-performance thin-layer chromatography (HPTLC) method for the simultaneous quantitative determination and validation of...     

Synthesis and Antimicrobial Activity of Some Novel 7-Chloro-4-aminoquinoline Derivatives

Russian Journal of General Chemistry - A number of novel 7-chloro-4-aminoquinoline derivatives have been efficiently synthesized by nucleophilic aromatic substitution reaction of...     

Sb induced (7×7) to (1×1) surface phase transformation of the Si(111) surface

Adsorption of Sb at a very low flux rate results in an epitaxial layer-by-layer growth on Si(111) surface held at room-temperature. Band-bending is not observed for submonolayer Sb coverages while sharp changes in the photoemission features are observed for 1.0 monolayer (ML) Sb adsorption. Changes in the core level binding energy and width in X-ray photoelectron spectroscopy, surface related feature in Electron energy loss spectroscopy and spot intensity ratios in Low energy electron diffraction studies suggest a surface phase transition upon adsorption of 1.0 monolayer of Sb. A plausible model is proposed to explain the abrupt metal-semiconductor transformation at this critical coverage of 1.0 ML.     

Atomistic–continuum interphase model for effective properties of composite materials containing nano-inhomogeneities

Classical micromechanics were revised to study the elastic properties of heterogeneous materials containing nano-inhomogeneities. Contrary to previous studies, this work introduces the concept of an interphase, in contrast to a sharp interface, to account for the interface excess stress effect at the nano-scale. The interphase's constitutive properties are derived from atomistic simulations within the continuum framework. These properties are then incorporated in a micromechanics-based interphase model to compute the effective properties of nano-composites. This scale transition approach bridges the gap between discrete systems (atomic level interactions) and continuum mechanics. An advantage of this approach is that it combines atomistic with continuum models that consider inhomogeneity and interphase morphology. It thereby enables us to account simultaneously for both the shape and the anisotropy of a nano-inhomogeneity and interphase at the continuum level when we compute a material's overall properties. In so doing, it frees us from making any assumptions about the interface characteristics between matrix and the nano-inhomogeneity.     

Modelling temperature and concentration dependent solid/liquid interfacial energies

Models for the prediction of the solid/liquid interfacial energy in pure substances and binary alloys, respectively, are reviewed and extended regarding the temperature and concentration dependence of the required thermodynamic entities. A CALPHAD-type thermodynamic database is used to introduce temperature and concentration dependent melting enthalpies and entropies for multicomponent alloys in the temperature range between liquidus and solidus. Several suitable models are extended and employed to calculate the temperature and concentration dependent interfacial energy for Al–FCC with their respective liquids and compared with experimental data.     

Bioligninolysis: Recent Updates for Biotechnological Solution

Bioligninolysis involves living organisms and/or their products in degradation of lignin, which is highly resistant, plant-originated polymer having three-dimensional network of dimethoxylated (syringyl), monomethoxylated (guaiacyl), and non-methoxylated (p-hydroxyphenyl) phenylpropanoid and acetylated units. As a major repository of aromatic chemical structures on earth, lignin bears paramount significance for its removal owing to potential application of bioligninolytic systems in industrial production. Early reports illustrating the discovery and cloning of ligninolytic biocatalysts in fungi was truly a landmark in the field of enzymatic delignification. However, the enzymology for bacterial delignification is hitherto poorly understood. Moreover, the lignin-degrading bacterial genes are still unknown and need further exploration. This review deals with the current knowledge about ligninolytic enzyme families produced by fungi and bacteria, their mechanisms of action, and genetic regulation and reservations, which render them attractive candidates in biotechnological applications.     

Integrated Perspective for Effective Bioremediation

Identification of factors which can influence the natural attenuation process with available microbial genetic capacities can support the bioremediation which has been viewed as the safest procedure to combat with anthropogenic compounds in ecosystems. With the advent of molecular techniques, assimilatory capacity of an ecosystem can be defined with changing community dynamics, and if required, the essential genetic potential can be met through bioaugmentation. At the same time, intensification of microbial processes with nutrient balancing, expressing and enhancing the degradative capacities, could reduce the time frame of restoration of the ecosystem. The new concept of ecosystems biology has added greatly to conceptualize the networking of the evolving microbiota of the niche that helps in effective application of bioremediation tools to manage pollutants as additional carbon source.     

An analysis of molecular packing and chemical association in liquid water using quasichemical theory

We calculate the hydration free energy of liquid TIP3P water at 298 K and 1 bar using a quasi-chemical theory framework in which interactions between a distinguished water molecule and the surrounding water molecules are partitioned into chemical associations with proximal (inner-shell) waters and classical electrostatic-dispersion interactions with the remaining (outer-shell) waters. The calculated free energy is found to be independent of this partitioning, as expected, and in excellent agreement with values derived from the literature. An analysis of the spatial distribution of inner-shell water molecules as a function of the inner-shell volume reveals that water molecules are preferentially excluded from the interior of large volumes as the occupancy number decreases. The driving force for water exclusion is formulated in terms of a free energy for rearranging inner-shell water molecules under the influence of the field exerted by outer-shell waters in order to accommodate one water molecule at the center. The results indicate a balance between chemical association and molecular packing in liquid water that becomes increasingly important as the inner-shell volume grows in size.