Growth, structural, optical and thermal properties of gamma-glycine crystal

Single crystals of gamma-glycine were grown from a mixture of glycine, water and lithium bromide. Single crystal X-ray diffraction analysis confirmed the growth of gamma-glycine phase. Presence of various functional groups of gamma-glycine was identified by FTIR spectrum. Optical absorbance spectrum recorded in the wavelength range of UV-vis-NIR revealed that this crystal has good optical transparency in the range 250-1500 nm. Vickers microhardness values were estimated on the prominent (100) face. Thermogravimetric and differential scanning calorimetric analyses were carried out to study the thermal properties of gamma-glycine. Second harmonic generation efficiency of the crystal measured by Kurtz's powder method using Nd:YAG laser is about three times that of KDP.     

Lewis acid-catalyzed one-pot, three-component route to chiral 3,3'-bipyrroles

3,3'-Bipyrroles 3 could be synthesized using a double Michael addition reaction involving diaroyl acetylene 1 and the appropriate 1,3-dicarbonyls 2 using ammonium acetate as a nitrogen source. The axial chirality of bipyrrole was anticipated from the X-ray crystal structure and DFT calculations and confirmed by separating the racemates on a chiral column and subsequent CD spectra of the enantiomers. The absolute configuration of the enantiomers was achieved by theoretical CD spectra calculation using the ZINDO method.     

Tailoring approach for exploring electron densities and electrostatic potentials of molecular crystals

Experimental and theoretical studies of electron densities and the corresponding derived entities such as electrostatic potentials have been the primary means of understanding the chemical nature and electronic properties of crystalline substances. Conventional crystal calculation methods such as the embedded cluster models are capable of performing calculations on small and medium-sized molecules, while periodic ab initio methods can treat crystals with up to 200 atoms per unit cell. A linear scaling method, viz. the molecular tailoring approach, has recently been developed for obtaining ab initio quality one-electron properties. In the present study, the molecular tailoring approach is employed to generate electron density, electrostatic potential and interaction density maps with the ibuprofen crystal as a test case. The interaction density and electrostatic potential maps produced in the present work succinctly bring out the actual crystalline environment around a given reference molecule by including the interactions with atoms in its neighborhood. The results obtained from the molecular tailoring approach may thus be expected to enhance our understanding of the environment in the crystalline material with reasonably small computational effort.Contribution to the Jacopo Tomasi Honorary Issue     

Synthesis of aromatic aldehydes via NiCl2 reduction and hydrolysis of oxazolines

Reduction of 2-aryl-oxazolines with NiCl₂/NaBH₄ followed by hydrolysis gives the corresponding aldehydes in good yields.     

Simple entry into isonucleosides: synthesis of 6-amino-9-[(3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]purine

A simple and efficient method for the preparation of isonucleoside 7 is described. The preparation of 1,4-anhydroxylitol 4, a key intermediate, is described by intramolecular cyclization of (2S,3R,4R)-3,5-dibenzyloxypentan-1,2,4-triol 3 using diethyl carbonate and NaH.     

Reductive etherification of carbonyl compounds with alkyl trimethylsilylethers using polymethylhydrosiloxane (PMHS) and catalytic B(C6F5)3

A facile synthesis of symmetrical and unsymmetrical ethers is achieved by reductive coupling of carbonyl compounds with alkoxysilanes. This reaction is performed using inert polymethylhydrosiloxane as the hydride source and B(C₆F₅)₃ as the catalytic activator of the PMHS.     

Synthesis of Copper-Based Nanostructures in Liquid Environments by Means of a Non-equilibrium Atmospheric Pressure Nanopulsed Plasma Jet

The influence of the liquid composition on the chemical and morphological properties of copper-based nanostructures synthesized by a non-equilibrium atmospheric plasma treatment is investigated and discussed. The synthesis approach is simple and environmentally friendly, employs a non-equilibrium nanopulsed atmospheric pressure plasma jet as a contactless cathode and a Cu foil as immersed anode. The process was studied using four distinct electrolyte solutions composed of distilled water and either NaCl?+?NaOH, NaCl only or NaOH only at two different concentrations, without the addition of any copper salts. CuO crystalline structures with limited impurities (e.g. Cu and Cu(OH)₂ phases) were produced from NaCl?+?NaOH containing solutions, mainly CuO and CuCl₂ structures were synthesized in the electrolyte solution containing only NaCl and no synthesis occurred in solutions containing only NaOH. Both aggregated and dispersed nanostructures were produced in the NaCl?+?NaOH and NaCl containing solutions. Reaction pathways leading to the formation of the nanostructures are proposed and discussed.     

采用金属有机骨架材料M(HBTC)(4,4'-bipy)·3DMF(M=Ni,Co,Zn)催化CO_2与环氧丙烷的环加成反应（英文）

采用溶剂热法合成了三种M(HBTC)(4,4’-bipy)·3DMF(M=Ni,Co,Zn,HBTC=1,3,5-均苯三甲酸,4,4’-bipy=4,4′-联吡啶)结构的支柱层金属有机骨架材料(MOFs).首次采用溶剂热和微波法合成了Zn(HBTC)(4,4’-bipy)·3DMF,并采用多种物理化学方法对其进行了表征.M(HBTC)(4,4’-bipy)·3DMF中包含有M2+离子的蜂窝网格层和BTC单元,BTC单元与4,4’-联吡啶柱进一步交联形成三维多孔骨架材料.在采用烷基铵卤化物作为助催化剂和无溶剂的条件下,所有MOFs材料均对催化固定CO_2与环氧化合物环加成制备环状碳酸酯反应表现出非常好的协同催化性能,其催化活性高低顺序为:ZnCoNi,这可通过酸-碱双功能特性进行解释.采用微波法合成的Zn(HBTC)(4,4’-bipy)·3DMF材料表现出与常规催化剂相似的物理化学性质和催化性能.考察了不同制备参数的影响和材料的重复使用性能,并提出了该反应的可能机理     

Factors influencing activity of enzymes and their kinetics

The conventional chemically based method of dehairing and fiber-opening discharges an enormous amount of pollutants in the processing of skins. Hence, bioprocessing of skin through a two-step process, dehairing using protease and fiber opening using α-amylase, has been developed. However, because this process involves two steps, we characterized commercial protease and α-amylase for their optimum activity and determine the influence of one enzyme on the activity of the other, in order to develop an integrated enzymatic dehairing and fiber-opening process. The influence of various factors, substrate concentration, time, pH, and temperature, on the activity of both protease and α-amylase was determined. Furthermore, the activity of protease on mixing with α-amylase and vice versa was investigated. It was found that there was no significant change in the activity of one enzyme in the presence of the other. Lineweaver-Burk plots showed K _m and V _max values of 31.6 mg/mL and 0.0106 mg/(mL@min) for protease and 8.79 mg/mL and 0.0912 mg/(mL@min) for α-amylase. This study provides substantial evidence for integrating the enzyme-based dehairing and fiber-opening processes using both the selected protease and α-amylase in one step.