Theoretical studies of structural and electronic properties of AlnAsn clusters

We present theoretical results of size dependent structural, electronic, and optical properties of ligand‐free stoichiometric Al_nAs_n clusters of zinc‐blende modification. The investigation is done using a simplified parametrized linear combination of atomic orbital–density functional theory‐local density approximation–tight‐binding (LCAO–DFT–LDA–TB) method and consider clusters with n up to around 100. Initial structures have assumed as spherical parts of infinite zinc‐blende structure and then allowed to relax to the closest local‐energy‐minimum structure. We analyze the radial distributions of atoms, Mulliken populations, electronic energy levels (in particular, HOMO and LUMO), bandgap, and stability as a function of size and composition. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006     

An expedient solvent-free C-benzylation of 4-hydroxycoumarin with styrenes

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Synthesis of Novel 3-(Pyridin-4-yl)-1,2,4-Triazines,their Analogs and Study of the Activity Against Vaccinia Virus

Chemistry of Heterocyclic Compounds - Using atom-economical approaches, new representatives of 3-(pyridin-4-yl)-1,2,4-triazines and their 4-nitrophenyl analogs were obtained, and their activity in...     

Selective and Sensitive Recognition of Cu2+ in an Aqueous Medium: A Surface‐Enhanced Raman Scattering (SERS)‐Based Analysis with a Low‐Cost Raman Reporter

In the present study, surface‐enhanced Raman spectra of a bifunctional Raman reporter, 2‐mercaptobenzimidazole, has been found to be responsive exclusively towards Cu²⁺ ions while the reporter remains anchored on the Au nanoparticle surface. Thus a specific Cu²⁺‐ion‐detection protocol emerges. The simplicity, sensitivity, and reproducibility of the method allow routine and quantitative detection of Cu²⁺ ions. An interference study involving a wide number of other metal ions shows the procedure to be uniquely selective and analytically rigorous. A theoretical study was carried out to corroborate the experimental results. Finally, the method is promising for real‐time assessment of Cu²⁺ ions in aqueous samples and also has the ability to discriminate Cu^I and Cu^II ions in solution.     

Evidence of aggregation induced emission enhancement and keto-enol-tautomerism in a gallic acid derived salicylideneaniline gel

A novel salicylideneaniline type fluorescent organogelator based on a 3,4,5-(tri-dodecyloxy)benzoyl group immobilizes aromatic solvents. The resulting gels show enhancement in emission and thermochromic/non-photochromic behaviour during sol-to-gel transition.     

Selective and sensitive recognition of Cu2+ in an aqueous medium: a surface-enhanced Raman scattering (SERS)-based analysis with a low-cost Raman reporter

In the present study, surface-enhanced Raman spectra of a bifunctional Raman reporter, 2-mercaptobenzimidazole, has been found to be responsive exclusively towards Cu(2+) ions while the reporter remains anchored on the Au nanoparticle surface. Thus a specific Cu(2+)-ion-detection protocol emerges. The simplicity, sensitivity, and reproducibility of the method allow routine and quantitative detection of Cu(2+) ions. An interference study involving a wide number of other metal ions shows the procedure to be uniquely selective and analytically rigorous. A theoretical study was carried out to corroborate the experimental results. Finally, the method is promising for real-time assessment of Cu(2+) ions in aqueous samples and also has the ability to discriminate Cu(I) and Cu(II) ions in solution.     

Nano indium oxide: an efficient catalyst for the synthesis of 1,2-disubstituted benzimidazoles in aqueous media

Synthesis of 1,2-disubstituted benzimidazoles has been developed by the condensation of diamine with aldehydes using nano In₂O₃ as an efficient catalyst under mild reaction conditions in aqueous media. The procedure is applicable to aryl, aliphatic, heteroaryl aldehydes. In₂O₃ nanoparticles are recyclable without the loss of significant catalytic activity.     

Induction of Supramolecular Chirality in the Self‐Assemblies of Lipophilic Pyrimidine Derivatives by Choice of the Amino Acid‐Based Chiral Spacer

A new family of supramolecular organogelators, based on chiral amino acid derivatives of 2,4,6‐trichloro‐pyrimidine‐5‐carbaldehyde, has been synthesized. L ‐alanine was incorporated as a spacer between the pyrimidine core and long hydrocarbon tails to compare the effect of chirality and hydrogen bonding to that of the achiral analogue. The role of aromatic moiety on the chiral spacer was also investigated by introducing L ‐phenyl alanine moieties. The presence of intermolecular hydrogen‐bonding leading to the chiral self‐assembly was probed by concentration‐dependent FTIR and UV/Vis spectroscopies, in addition to circular dichroism (CD) studies. Temperature and concentration‐dependent CD spectroscopy ascribed to the formation of β‐sheet‐type H‐bonded networks. The morphology and the arrangements of the molecules in the freeze‐dried gels were examined by scanning electron microscopy (SEM), transmission electron microscopy (TEM), atomic force microscopy (AFM), and X‐ray diffraction (XRD) techniques. Calculation of the length of each molecular system by energy minimization in its extended conformation and comparison with the small‐angle XRD pattern reveals that this class of gelator molecules adopts a lamellar organization. Polarized optical microscopy (POM) and differential scanning calorimetry (DSC) indicate that the solid state phase behavior of these molecules is totally dependent on the choice of their amino acid spacers. Structure‐induced aggregation properties based on the H‐bonding motifs and the packing of the molecule in three dimensions leading to gelation was elucidated by rheological studies. However, viscoelasticity was shown to depend only marginally on the H‐bonding interactions; rather it depends on the packing of the gelators to a greater extent.     

Facile synthesis of silver nano particles with highly efficient anti-microbial property

A simple surfactant assisted aqueous solution approach, based on the conventional Tollen’s reaction has been applied for the facile syntheses of silver nano-assembly. Nano particle morphologies strongly depend on the temperature adopted during the synthesis. Two-dimensional (2 D) nano-disks and three-dimensional (3D) nano-globules with “Cauliflower” like morphology were observed. The unique and distinctive feature of the synthesized silver nano particle in solution is its very high anti-microbial activity. This is evident in very low (4 μg/ml) inhibitory concentration (MIC) value for Escherichia coli, Vibrio cholerae, Shigella flexneri, Salmonella typhimurium and three varieties of Staphylococcus aureus. This low MIC value is comparable to that of Penicillin and in the cases of E. coli and S. aureus (ML 422), the MIC value is as low as 2 μg/ml which beats even Penicillin.     

Arginylation and methylation double up to regulate nuclear proteins and nuclear architecture in vivo

Protein arginylation and arginine methylation are two posttranslational modifications of emerging importance that involve Arg residues and their modifications. To test a hypothesis that posttranslationally added arginines can be methylated, we used high-precision mass spectrometry and metabolic labeling to find whether posttranslationally added arginines can serve as methylation sites. We identified?a number of proteins in?vivo, on which posttranslationally added Arg have undergone mono- and dimethylation. This double modification predominantly affects the chromatin-containing nuclear fraction and likely plays an important regulatory role in chromatin-associated proteins. Moreover, inhibition of arginylation and Arg methylation results in?a significant reduction of the nucleus size in cultured cells, suggesting changes in chromatin compaction and nuclear architecture. Our findings suggest?a functional link between protein regulation by arginylation and methylation that affects nuclear structure in?vivo.