Inventory of differential items selling at two shops under single management

Inventory of differential (both good and defective) items purchased in a lot for two shops under a single management is considered here. In the primary shop, the lot is received and separated, only good units are sold and shortages are allowed which are backlogged from the good units specially purchased at the beginning of the next cycle. The separated defective units are continuously trasnsferred and sold at a reduced price from the secondary shop. This inventory model is formulated and illustrated numerically for three scenarios depending upon the time periods of the shops.     

Interlayer force constants in high symmetry layer crystals

Symmetry adapted linear chain model has been used for the evaluation of compressional and shear interlayer force constants in MnCl₂ and GaSe from the observed zone centre and zone edge frequencies. The method is applicable to two major groups of high symmetry layer crystals having XAX and XAAX type layers.     

Viscous fluid in static spherically symmetric space-time

The paper presents a static spherically symmetric viscous fluid solution of Einstein field equation, assuming an equation of statep=(γ?1)ρ. Though static, the solution has expansion, shear, and acceleration and can explain cosmological red shift. Also it has a particle horizon. The singularity at the origin and larger viscosity make it unfit to represent a real universe.     

Optical and structural properties of lead iodide thin films prepared by vacuum evaporation method

Thermally processed lead iodide (PbI₂) thin films were prepared by the vacuum evaporation method in a constant ambient. Measured thickness of the film was verified analytically from the optical transmittance data in a wavelength range between 300 and 1600 nm. From the Tauc relation for the non‐direct inter band transition, the optical band gap of the film was found to be 2.58 eV for film thickness 300 nm. X‐ray diffraction analysis confirmed that PbI₂ films are polycrystalline, having hexagonal structure. The low fluctuation in Urbach energy indicates that the grain size is quite small. The present findings are in agreement with the other results. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Possible Routes for Efficient Thermo-Electric Energy Conversion in a Molecular Junction

In the context of designing an efficient thermoelectric energy-conversion device at nanoscale level, we suggest several important tuning parameters to enhance the performance of thermoelectric converters. We consider a simple molecular junction, which is always helpful to understand the basic mechanisms in a deeper way, where a benzene molecule is coupled to two external baths having unequal temperatures. The key component responsible for achieving better performance is associated with the asymmetric nature of transmission function, and in the present work, we show that it can be implemented in different ways by regulating the physical parameters involving the system. Employing a tight-binding framework we calculate electrical and thermal conductances, thermopower, and figure of merit (FOM) by using Landauer integrals, and thoroughly examine the critical roles played by molecule-to-lead (ML) interface geometry, magnetic field, chemical substituent group, ML coupling, and the direct coupling between the two leads. Our results show that a reasonably large FOM (≫1) can be obtained and lead to a possibility of regulating the efficiency by selectively tuning the physical parameters. We believe that the present analysis will enhance the understanding of designing efficient thermoelectric devices, and can be verified in a laboratory.     

Effect of loop orientation on quadruplex-TMPyP4 interaction

G-quadruplexes are believed to be potential targets for therapeutic intervention and this has resulted in designing of various quadruplex interacting ligands. Moreover, reports about existence of quadruplex forming sequences across the genome have propelled greater interest in understanding their interaction with small molecules. An intramolecular quadruplex sequence can adopt different conformations, owing to different orientation of loops in the structure. The differences in the loop orientation can affect their molecular recognition. Herein, we have studied the interaction of 5,10,15,20-tetrakis(1-methyl-4-pyridyl)-21H, 23H-porphine (TMPyP4), a well-known G quadruplex binding ligand with three DNA quadruplexes differing in loop orientations. Results obtained from UV, ITC, and SPR studies have coherently revealed that the TMPyP4 molecule shows preferential binding to parallel G-quadruplex ( c-myc and c-kit) over its antiparallel counterpart (human telomeric). The binding affinity for parallel quadruplex was (10(7)) 1 order of magnitude higher than that for antiparallel DNA quadruplex (10 ). The study shows two binding modes, stronger binding (10(7)) of TMPyP4 involving end stacking and a weaker external binding (10 ), while TMPyP4 shows only one binding mode with duplex with a binding affinity of the order of 10(6). Overall, the study emphasizes that differences in the loop orientation give rise to different conformations of quadruplex, which in turn govern its binding to small molecules, and thereby play a pivotal role in molecular recognition.     

An efficient FeCl3-catalyzed amidation reaction of secondary benzylic and allylic alcohols with carboxamides or p-toluenesulfonamide

A simple, inexpensive, environmentally friendly and high yielding amidation reaction of benzylic and allylic alcohols with primary amides using a catalytic amount of FeCl₃ (5 mol %) is described. Direct substitution of various amides such as benzamide, sulfonamide, acetamide and acrylamide is reported, and this method also works on a large scale in high yield.     

Trajectory surface hopping study of the O(3P) + ethylene reaction dynamics

Spin-orbit coupling (SOC) induced intersystem crossing (ISC) has long been believed to play a crucial role in determining the product distributions in the O(3P) + C2H4 reaction. In this paper, we present the first nonadiabatic dynamics study of the title reaction at two center-of-mass collision energies: 0.56 eV, which is barely above the H-atom abstraction barrier on the triplet surface, and 3.0 eV, which is in the hyperthermal regime. The calculations were performed using a quasiclassical trajectory surface hopping (TSH) method with the potential energy surface generated on the fly at the unrestricted B3LYP/6-31G(d,p) level of theory. To simplify our calculations, nonadiabatic transitions were only considered when the singlet surface intersects the triplet surface. At the crossing points, Landau-Zener transition probabilities were computed assuming a fixed spin-orbit coupling parameter, which was taken to be 70 cm-1 in most calculations. Comparison with a recent crossed molecular beam experiment at 0.56 eV collision energy shows qualitative agreement as to the primary product branching ratios, with the CH3 + CHO and H + CH2CHO channels accounting for over 70% of total product formation. However, our direct dynamics TSH calculations overestimate ISC so that the total triplet/singlet ratio is 25:75, compared to the observed 43:57. Smaller values of SOC reduce ISC, resulting in better agreement with the experimental product relative yields; we demonstrate that these smaller SOC values are close to being consistent with estimates based on CASSCF calculations. As the collision energy increases, ISC becomes much less important and at 3.0 eV, the triplet to singlet branching ratio is 71:29. As a result, the triplet products CH2 + CH2O, H + CH2CHO and OH + C2H3 dominate over the singlet products CH3 + CHO, H2 + CH2CO, etc.     

Sustainable Synthesis of α-Hydroxycarboxylic Acids by Manganese Catalyzed Acceptorless Dehydrogenative Coupling of Ethylene Glycol and Primary Alcohols**

Herein, we report a straightforward synthesis of valuable α-hydroxycarboxylic acid molecules via an acceptorless dehydrogenative coupling of ethylene glycol and primary alcohols. A bench-stable manganese complex catalyzed the reaction, which is scalable, with the product being isolated with high yields and selectivities under mild conditions. The protocol is environmentally benign, producing water and hydrogen gas as the only byproducts. Methanol can also be used as a C1 source for producing the platform molecule lactic acid, with a high turnover of >10⁴. The methodology was also used to functionalize alcohols derived from natural products and fatty acids. Furthermore, it was applied for synthesizing α-amino acid, α-thiocarboxylic acid, and several drugs and bioactive molecules, including endogenous metabolites, Danshensu, Enalapril, Lisinopril, and Rosmarinic acid. Preliminary mechanistic studies were performed to shed light on the mechanism involved in the reaction.     

Polymerization under a magnetic field. VI. Triplet dye-sensitized photopolymerization of acrylamide and methyl methacrylate

Methylene blue sensitized photopolymerization of acrylamide (AM) and methyl methacrylate (MMA) using triethanolamine or the sodium salt of EDTA as a reducing agent has been investigated under the influence of a magnetic field (0–7.3 kG). There was no effect of the magnetic field (MF) on the polymerization of AM and MMA in aqueous medium. However, in the water–methanol mixture (1 : 1) the yield of polymer decreases and the molecular weight increases in both cases under MF. This has been explained on the basis of the triplet mechanism. © 1998 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 36: 1509–1513, 1998