Friedel-Crafts alkylation of indoles with epoxides catalyzed by nanocrystalline titanium(IV) oxide

Friedel-Crafts alkylation of indoles with epoxides to afford 3-alkyl indole derivatives at room temperature with moderate to good yields and high regioselectivity using nanocrystalline titanium(IV) oxide catalyst is described.     

An efficient copper-aluminum hydrotalcite catalyst for asymmetric hydrosilylation of ketones at room temperature

A catalyst system consisting of a copper-aluminum hydrotalcite-chiral diphosphine ligand effects asymmetric hydrosilylation of several ketones, using polymethylhydrosiloxane (PMHS) as the stoichiometric reducing agent at room temperature, with moderate-to-excellent enantioselectivities. The catalyst is recovered by simple centrifugation, and the efficiency of the catalyst remains almost unaltered even after several cycles.     

Self-assembled structures of hydroxyapatite in the biomimetic coating on a bioinert ceramic substrate

The tribological properties of alumina ceramic are excellent due in part to a high wettability because of the hydrophilic surface and fluid film lubrication that minimizes the adhesive wear. Such surfaces are further modified with bioactive glass/ceramic coating to promote direct bone apposition in orthopedic applications. The present communication reports the biomimetic coating of calcium hydroxyapatite (HAp) on dense (2-3% porosity) alumina (alpha-Al(2)O(3)) substrate (1cmx1cmx0.5cm), at 37 degrees C. After a total period of 6 days immersion in simulated body fluid (SBF), at 37 degrees C, linear self-assembled porous (pore size: approximately 0.2mum) structures (length: approximately 375.39mum and width: 5-6mum) of HAp were obtained. The phenomenon has been demonstrated by self-assembly and diffusion-limited aggregation (DLA) principles. Structural and compositional characterization of the coating was carried out using SEM with EDX facility, XRD and FT-IR data.     

Projective generation of ideals in a certain ring

Let R be an affine domain of dimension $n\ge 3$ over a field of characteristic 0 and $D=R[X,Y]/(XY)$. Let $I?D$ be a local complete intersection ideal of height n such that $\mu (I/I^2)=n$. This paper examines under what condition I is surjective image of a projective D-module of rank n.     

First examples of two ferromagnetic end-to-end cyanate bridged 1D linear coordination polymers of nickel(ii) containing an unsymmetrical diamine

Two new end-to-end (EE) cyanate bridged 1D coordination polymers of Ni(II) are isolated which contain linear (180°) Ni-N-C and Ni-O-C angles in Ni-NCO-Ni bridges and show ferromagnetic (F) coupling in agreement with the reported theoretical model for linear EE bridges.     

Solvation effect on the vertical ionization energy of adenine-thymine base pair: From microhydration to bulk

In the present work, we investigate the effect of aqueous environment on the vertical ionization potential (VIP) of adenine-thymine (AT) base pair using a multilayer equation of the motion-coupled cluster method. The microsolvation can cause both blue-shift and red-shit of the IP values. However, the bulk water environment always results in the red-shift of the vertical ionization potential. Our study shows that the correct treatment of the short-range interaction plays an essential role in determining the magnitude of the red-shift. We have developed a biased sampling scheme based on Koopmans' energy, which can significantly speed up the convergence with respect to the number of solvent-solute configurations.     

A generic approach to decipher the mechanistic pathway of heterogeneous protein aggregation kinetics

Amyloid formation is a generic property of many protein/polypeptide chains. A broad spectrum of proteins, despite having diversity in the inherent precursor sequence and heterogeneity present in the mechanism of aggregation produces a common cross β-spine structure that is often associated with several human diseases. However, a general modeling framework to interpret amyloid formation remains elusive. Herein, we propose a data-driven mathematical modeling approach that elucidates the most probable interaction network for the aggregation of a group of proteins (α-synuclein, Aβ42, Myb, and TTR proteins) by considering an ensemble set of network models, which include most of the mechanistic complexities and heterogeneities related to amyloidogenesis. The best-fitting model efficiently quantifies various timescales involved in the process of amyloidogenesis and explains the mechanistic basis of the monomer concentration dependency of amyloid-forming kinetics. Moreover, the present model reconciles several mutant studies and inhibitor experiments for the respective proteins, making experimentally feasible non-intuitive predictions, and provides further insights about how to fine-tune the various microscopic events related to amyloid formation kinetics. This might have an application to formulate better therapeutic measures in the future to counter unwanted amyloidogenesis. Importantly, the theoretical method used here is quite general and can be extended for any amyloid-forming protein.

Amyloid formation is a generic property of many protein/polypeptide chains.     

Nanocrystalline copper(II) oxide catalyzed aza-Michael reaction and insertion of α-diazo compounds into N-H bonds of amines

Nanocrystalline copper(II) oxide efficiently catalyzed the conjugate addition of aliphatic amines to α,β-unsaturated compounds to produce β-amino compounds with excellent yields under mild reaction conditions. Similarly, Glycine esters are obtained in good yields by the insertion of α-diazoacetate into N-H bonds of amines. The catalyst is used for three cycles with minimal loss of activity.     

Synthesis of 2-Indolyl-1-nitroalkane Derivatives Using Nanocrystalline Titanium(IV) Oxide

The catalytic Friedel–Crafts alkylation of indoles with nitroalkenes to furnish 2-indolyl-1-nitroalkane derivatives at room temperature with moderate to excellent yields is reported using nanocrystalline titanium(IV) oxide (nano-TiO₂) catalyst. In all cases, a single regioisomer was obtained. After completion of the reaction, the catalyst was recovered by centrifugation and activated under a nitrogen flow for 1 h at 250°C for further reuse. The nano-TiO₂ can be reused for four cycles with a slight decrease of activity under the same reaction conditions.     

Abnormal N-heterocyclic Carbene Based Ni(II) π-allyl Complex towards Molecular Oxygen Activation

Abnormal N-heterocyclic carbene (aNHC) based Ni(II) π-allyl complexes ( 3 and 4 ) were synthesized starting from a Ni(0) precursor. These complexes were characterized by NMR spectroscopy, single-crystal X-ray crystallography ( 4 ) and elemental analysis data. The underlying mechanism for the formation of Ni(II) η³-allyl complexes from a Ni(0) precursor on treatment with a free abnormal N-heterocyclic carbene in absence of any external additive or oxidant was unraveled. Later, complex 3 was exposed to O₂ gas under ambient pressure resulting in molecular oxygen activation to form a μ-hydroxo bridged Ni(II) dimer.