Seven-step total synthesis of α-cyclopiazonic acid

A seven-step total synthesis of α-cyclopiazonic acid is reported from a commercially available 4-bromoindole.Salient feature of the work is the rapid formation of tetracyclic skeleton via a bioinspired [3+2] annulation to form the C/D rings.     

Optical phase grating diffraction in a quasistatic electric field biased nematic liquid crystal film

Abstract

It is known that an optical phase grating can be obtained when two mutually coherent laser beams overlap in a nematic liquid crystal. This is mainly due to director reorientation which contributes to a large optical non-linearity. It has been suggested by Herman and Serinko that a phase grating could be obtained in nematic liquid crystals if a D.C. field is used to bias it near the critical orientational Freedericksz transition. A homeotropic MBBA film biased by an electric field at 1 kHz has been studied. Two weak Ar⁺ laser beams were incident normally to the film with a small intersection angle (?0·4?). Using the picture of a director reorientation mechanism and a degenerate four wave mixing scheme, we have obtained the dependence of the diffraction beam intensity on that of the incident beam and the strength of the biased electric field. The theoretical prediction and experimental results both show that the phase grating diffraction can be dramatically enhanced by the coupling of the electric field to the optical field in the Freedericksz transition region. This is due to the critical behaviour of the sample at that transition. The prominently improved signal-to-noise ratio is discussed.     

Synthesis and characterization of halogen-containing ferroelectric liquid crystals and side chain liquid crystalline polymers

A new series of ferroelectric liquid crystals and side chain liquid crystalline polymers based on halogen-containing chiral centres has been synthesized. Chemical structures were analysed by NMR. Liquid crystal phases were characterized by differential scanning calorimetry, optical polarizing microscopy, and X-ray diffractometry. The behaviour of the liquid crystalline phases was investigated as a function of spacer units and differing terminal asymmetric moieties. It was found that phase transition temperatures decreased with increasing length of the oligooxyethylene spacer unit. Differing terminal asymmetric moieties led to differing mesophase phenomena. Furthermore, a wide temperature range (including room temperature) of a chiral smectic C phase was achieved.     

Quantification and Optimization of Ethanolic Extract Containing the Bioactive Flavonoids from Millettia pulchra Radix

Millettia pulchra is traditionally used for treating diseases, including joint pain, fever, anemia, and allergies. It is also a potential resource of natural flavonoid derivatives, which represents major constituents of this plant. This study aimed to isolate the major compounds from M. pulchra radix, develop and validate the HPLC-PDA method to determine their contents, and optimize its extraction. Four major flavonoid derivatives (karanjin, lanceolatin B, 2”,2”-dimethylpyrano-[5″,6″:7,8]-flavone, and pongamol) were isolated using silica gel column chromatography, crystallization techniques in large amounts with high purities (>95%). A simple, accurate high-performance liquid chromatography–photodiode array (HPLC–PDA) detection method has been developed and validated with significantly statistical impacts according to International Conference on Harmonization (ICH) guidelines. The Response Surface Methodology (RSM), Artificial Neural Network (ANN) models were employed to predictive performance and optimization of the extraction process. The optimized conditions for the extraction of major flavonoids were: extraction time (twice), solvent/material ratio (9.5), and ethanol concentration (72.5%). Our research suggests an effective method, which will be helpful for quality control in the pharmaceutical development of this species.     

An efficient and chemoselective deprotection of aryl- and styrenyldithioketals (acetals)

In this Letter, an efficient and chemoselective deprotection of aryl- and styrenyldithioketals (acetals) is described. After being carefully examined, 10% Pd/C and Amberlite 120 in refluxing methanol was found to be an excellent condition for the chemoselective deprotection of aryl- and styrenyldithioketals (acetals) in good yields. Under this condition, no deprotection and no reduction of alkyldithioketals (acetals) was observed.     

Vegard’s law deviation in band gap and bowing parameter of AlxIn1-xN

Numerical simulation based on first-principle calculations is applied to study the wurtzite Al_xIn_1-xN. Simulation results suggest that the Vegard’s law deviation parameter is 0.063 ± 0.014 Å for the a lattice constant, and -0.160 ± 0.015 Å for the c lattice constant. The band gap bowing parameter is 3.668 ± 0.147 eV with the lattice constants by means of the minimized equilibrium energy, and 3.457 ± 0.152 eV with the lattice constants derived from Vegard’s law. PACS 71.15.-m; 71.20.Nr; 81.05.Ea     

The bandwidth sum of join and composition of graphs

Given a graph G, a proper labeling f of G is a one-to-one function . The bandwidth sum of a graph G, denoted by B_s(G), is defined by B_s(G)=min∑_uvE(G)|f(u)-f(v)|, where the minimum is taken for all proper labelings f of G. In this paper, we give some results for the bandwidth sum problem for the join of k graphs G₁,G₂,…,G_k, where each G_i is a path, cycle, complete graph, or union of isolated vertices. We also discuss the bandwidth sum for the composition of two graphs G and H, where G and H are path, cycle, or union of isolated vertices.     

Preparation and characterization of PP/clay nanocomposites based on modified polypropylene and clay

X‐ray diffraction and differential scanning calorimeter (DSC) methods have been used to investigate the crystallization behavior and crystalline structure of hexamethylenediamine (HMDA)‐modified maleic‐anhydride‐grafted polypropylene/clay (PP‐g‐MA/clay) nanocomposites. These nanocomposites have been prepared by using HMDA to graft the PP‐g‐MA (designated as PP‐g‐HMA) and then mixing the PP‐g‐HMA polymer in hot xylene solution, with the organically modified montmorillonite. Both X‐ray diffraction data and transmission electron microscopy images of PP‐g‐HMA/clay nanocomposites indicate that most of the swellable silicate layers are exfoliated and randomly dispersed into PP‐g‐HMA matrix. DSC isothermal results revealed that introducing 5 wt % of clay into the PP‐g‐HMA structure causes strongly heterogeneous nucleation, which induced a change of the crystal growth process from a three‐dimensional crystal growth to a two‐dimensional spherulitic growth. Mechanical properties of PP‐g‐HMA/clay nanocomposites performed by dynamic mechanical analysis show significant improvements in the storage modulus when compared to neat PP‐g‐HMA. © 2005 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 43: 3242–3254, 2005     

Carrier capture and relaxation of self-assembled ZnTe/ZnSe quantum dots prepared under Volmer–Weber and Stranski–Krastanow growth modes

The carrier capture and relaxation of type II ZnTe/ZnSe quantum dots have been investigated with ultrafast time-resolved photoluminescence upconversion. The carrier capture times were 7 and 38 ps for the Volmer–Weber mode and Stranski–Krastanow mode, respectively. We found that the carrier relaxation of QDs exhibits faster decay under the Volmer–Weber growth mode than under the Stranski–Krastanow growth mode. We attribute the difference of carrier relaxation to the wetting layer formed in the Stranski–Krastanow growth mode.     

Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions.

A series of first-principles Monte Carlo simulations in the isobaric-isothermal ensemble were carried out for liquid water at ambient conditions (T=298 K and p=1 atm). The Becke-Lee-Yang-Parr (BLYP) exchange and correlation energy functionals and norm-conserving Goedecker-Teter-Hutter (GTH) pseudopotentials were employed with the CP2 K simulation package to examine systems consisting of 64 water molecules. The fluctuations in the system volume encountered in simulations in the isobaric-isothermal ensemble require a reconsideration of the suitability of the typical charge-density cutoff and the regular grid-generation method previously used for the computation of the electrostatic energy in first-principles simulations in the microcanonical or canonical ensembles. In particular, it is noted that a much higher cutoff is needed and that the most computationally efficient method of creating grids can result in poor simulations. Analysis of the simulation trajectories using a very large charge-density cutoff at 1200 Ry and four different grid-generation methods point to a significantly underestimated liquid density of about 0.8 g cm-3 resulting in a somewhat understructured liquid (with a value of about 2.7 for the height of the first peak in the oxygen-oxygen radial distribution function) for BLYP-GTH water at ambient conditions. In addition, a simulation using a charge-density cutoff at 280 Ry yields a higher density of 0.9 g cm-3, showing the sensitivity of the simulation outcome to this parameter.