The stabilities, electronic structures and elastic properties of Rbben As systems

The structural, electronic and elastic properties of Rb-As systems (RbAs in NaP, LiAs and AuCu structures, RbAs₂ in the MgCu₂ structure, Rb₃As in Na₃As, Cu₃P and Li₃Bi structures, and Rb₅As₄ in the A₅B₄ structure) are investigated with the generalized gradient approximation in the frame of density functional theory. The lattice parameters, cohesive energies, formation energies, bulk moduli and the first derivatives of the bulk moduli (to fit Murnaghan's equation of state) of the considered structures are calculated and reasonable agreement is obtained. In addition, the phase transition pressures are also predicted. The electronic band structures, the partial densities of states corresponding to the band structures and the charge density distributions are presented and analysed. The second-order elastic constants based on the stress-strain method and other related quantities such as Young's modulus, the shear modulus, Poisson's ratio, sound velocities, the Debye temperature and shear anisotropy factors are also estimated.     

Temperature dependent energy relaxation time in AlGaN/AlN/GaN heterostructures

The two-dimensional (2D) electron energy relaxation in Al_0.25Ga_0.75N/AlN/GaN heterostructures was investigated experimentally by using two experimental techniques; Shubnikov-de Haas (SdH) effect and classical Hall Effect. The electron temperature (T_e) of hot electrons was obtained from the lattice temperature (T_L) and the applied electric field dependencies of the amplitude of SdH oscillations and Hall mobility. The experimental results for the electron temperature dependence of power loss are also compared with the current theoretical models for power loss in 2D semiconductors. The power loss that was determined from the SdH measurements indicates that the energy relaxation of electrons is due to acoustic phonon emission via unscreened piezoelectric interaction. In addition, the power loss from the electrons obtained from Hall mobility for electron temperatures in the range T_e > 100 K is associated with optical phonon emission. The temperature dependent energy relaxation time in Al_0.25Ga_0.75N/AlN/GaN heterostructures that was determined from the power loss data indicates that hot electrons relax spontaneously with MHz to THz emission with increasing temperatures.     

Potassium Sensing by Using a Newly Synthesized Squaraine Dye in Sol-Gel Matrix

Squaraines are a group of fluorescent dyes and pigments derived from squaric acid and dialkylanilines well known in applications such as photoreceptors, organic solar cells, optical recording media, and non-linear optics. Their very promising spectral properties, long wavelength absorption and emission, and high absorptivity and quantum yields have not been exploited so far in relation to optical sensor design. They exhibit excellent solubility in sol-gel matrices, and the ligand is an integral part of the fluorophore system, which makes the molecule a fluoroionophore. In this work, potassium-sensing agent, bis[4-N-(1-aza-4,7,10,13,16-pentaox acyclooctadecyl)-3,5-dihydroxyphenyl] squaraine has been used for potassium sensing in a sol-gel matrix. The spectrofluorimetric response of dye-doped tetraethyl ortosilicate (TEOS) film after exposure to certain concentrations of K⁺ has been investigated, and 62% of relative signal change was achieved. The dynamic working range of the sensor membrane has been found between 10^–9 and 10^–6 M K⁺, in other terms from nanomolar to micromolar levels, which is an advantage over flame emission spectroscopy, in view of detection limit. The sensor is fully reversible within the dynamic range and the response time (₉₀) is found to be 2 min under batch conditions. The cross-sensitivity of the molecule to Na⁺, Ba²⁺, Ca²⁺, and NH⁺ ₄ was also tested in separate solutions.     

On the difference between a point multipole and an equivalent linear arrangement of point charges in force field models for vapour–liquid equilibria; partial charge based models for 59 real fluids

The replacement of a point dipole and a point quadrupole by a corresponding linear arrangement of two point charges (+q, ?q) and accordingly three point charges (+q, ?2q, +q) is studied with respect to vapour–liquid equilibria. The dependence of saturated liquid density, vapour pressure and heat of vaporization on the choice of the distance d between the charges in the point charge arrangement is analysed. For the studied dipolar two-centre Lennard-Jones (2CLJD) and quadrupolar two-centre Lennard-Jones (2CLJQ) models, d/σ between 1/15 and 1/20 is a reasonable compromise between numerical and physical accuracy, where σ is the Lennard-Jones size parameter. The results are used to derive validated partial charge based models of 59 real fluids from previously published point dipole and point quadrupole based models.     

A Long Wavelength Excitable Fluorophore; Chloro Phenyl Imino Propenyl Aniline (CPIPA) for Selective Sensing of Hg (II)

In this study, a very sensitive and highly selective irreversible optical chemical sensor (optode) for mercury ions was described. The sensing scheme was based on the interaction of Hg (II) with a newly synthesized fluoroionophore; chloro phenyl imino propenyl aniline (CPIPA) in plasticized PVC membrane. The sensor membranes were tested for the determination of mercury ion in aqueous solutions by batch and flow-through methods. The optodes allow determination of Hg (II) in the working range of 1.0 × 10⁻⁹–1.0 × 10⁻⁵ M with a detection limit of 4.3 ppb. The sensor exhibited excellent selectivity for Hg (II) with respect to several common alkali, alkaline earth and transition metal ions. The association constant of the 1:1 complex formation for Hg (II) was found to be K_a = 1.86 × 10⁵ M⁻¹. The CPIPA exhibited high fluorescence quantum yield, long excitation and emission wavelength and high Stokes’ shift values in the solid matrix which makes it compatible with solid state optics.     

Flavone‐3′‐sulfon­amide

In the title mol­ecule, C₁₅H₁₁NO₄S, the phenyl and benzene rings are quite planar, with maximum deviations from planarity of 0.009 (2) and 0.004 (1) Å, respectively. The γ‐pyrone ring deviates from planarity and makes a dihedral angle of 8.3 (3)° with the 2‐phenyl substituent. The sulfon­amide group is involved in N—H?O hydrogen bonding.     

Detection of Variation in Long-Term Micropropagated Mature Pistachio via DNA-Based Molecular Markers

Determination of genetic stability of in vitro-grown plantlets is needed for safe and large-scale production of mature trees. In this study, genetic variation of long-term micropropagated mature pistachio developed through direct shoot bud regeneration using apical buds (protocol A) and in vitro-derived leaves (protocol B) was assessed via DNA-based molecular markers. Randomly amplified polymorphic DNA (RAPD), inter-simple sequence repeat (ISSR), and amplified fragment length polymorphism (AFLP) were employed, and the obtained PIC values from RAPD (0.226), ISSR (0.220), and AFLP (0.241) showed that micropropagation of pistachio for different periods of time resulted in “reasonable polymorphism” among donor plant and its 18 clones. Mantel’s test showed a consistence polymorphism level between marker systems based on similarity matrices. In conclusion, this is the first study on occurrence of genetic variability in long-term micropropagated mature pistachio plantlets. The obtained results clearly indicated that different marker approaches used in this study are reliable for assessing tissue culture-induced variations in long-term cultured pistachio plantlets.     

Palladium‐catalyzed Suzuki reaction using 1,3‐dialkylbenzimidazol‐2‐ylidene ligands in aqueous media

From readily available starting compounds, six functionalized 1,3‐dialkylbenzimidazolium salts ( 2a–c and 4a–c ) have been prepared and characterized by conventional spectroscopic methods and elemental analyses. A highly effective, easy to handle, and environmentally benign process for palladium‐mediated Suzuki cross‐coupling was developed. The in situ prepared three‐component systems Pd(OAc)₂/1,3‐dialkylbenzimidazolium chlorides and Cs₂CO₃ catalyze quantitatively the Suzuki cross‐coupling of deactivated aryl chlorides. © 2004 Wiley Periodicals, Inc. Heteroatom Chem 15:419–423, 2004; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20034