Ab initio study of lithiathion of the Si4(-) cluster

The potential energy surfaces of the Li(n)Si(4)(-) (n = 0-5) clusters were explored using the Kick Coalescence method. We found that, for those systems with n ≤ 2, the butterfly and parallelogram Si(4)(2-) kernels prevail as building blocks; however, when n ≥ 3, the Si(4)(4-) tetrahedral kernel, which is commonly found in heavier alkali monosilicides, MSi (M = Na, K, Rb, Cs), arises as the prevailing building block. In addition, by a natural population analysis (NPA) we found that the maximum charge transfer -4 from Li atoms to Si atoms is attained when n = 3. The addition of more Li atoms to the Si(4)(4-) system does not increase the charge transfer, but keeps it almost constant at the maximum value. We also calculated theoretical vertical electron detachment energies (VDEs) for low-lying isomers of the Li(n)Si(4)(-) (n = 0-4) clusters in order to facilitate their experimental identification.     

Stabilizing carbon-lithium stars

We have explored in silico the potential energy surfaces of the C(5)Li(n)(n-6) (n = 5, 6, and 7) clusters using the Gradient Embedded Genetic Algorithm (GEGA) and other computational strategies. The most stable forms of C(5)Li(5)(-) and C(5)Li(6) are two carbon chains linked by two lithium atoms in a persistent seven membered ring capped by two Li atoms. The other Li atoms are arrayed on the edge of the seven membered ring. In contrast, the global minimum structure for C(5)Li(7)(+) is a bicapped star of D(5h) symmetry. The molecular orbital analysis and computed magnetic field data suggest that electron delocalization, as well as the saturation of the apical positions of the five-membered carbon ring with lithium atoms in C(5)Li(7)(+) plays a key role in the stabilization of the carbon-lithium star. In fact, the planar star sub-structure for the carbon ring are unstable without the apical caps. This is also what has been found for the Si analogues. The split of the B(ind)(z) in its σ- and π-contribution indicates that C(5)Li(7)(+) is a π-aromatic and σ-nonaromatic system.     

Valine and phenylalanine as precursors in the biosynthesis of alkamides in Acmella radicans

Acmella radicans (Asteraceae) produces at least seven alkamides, most with either an isobutyl- or phenylethyl group as the amine moiety. These moieties suggest that the amino acids valine and phenylalanine are the biosynthetic precursors of these alkamides. On the basis of labeled feeding experiments using either L-[2H8]valine or L-[2H8]phenylalanine we present evidence for the involvement of these two amino acids in the biosynthesis of (2E,6Z,8E)-N-isobutyl-2,6,8-decatrienamide (affinin) (1), (2Z,4E)-N-(2-phenylethyl)-2,4-octadienamide (2), (2E)-N-(2-phenylethyl)-nona-2-en-6,8-diynamide (3), and 3-phenyl-N-(2-phenylethyl)-2-propenamide (4). Alkamides were isolated from young A. radicans plants and analyzed by gas chromatography-mass spectrometry (GC-MS). Additionally, in cell free in vitro experiments based on isobutyl and phenylethylamide biosynthesis, using a colorimetric assay and GC-MS, valine and phenylalanine decarboxylase activities were assayed in the soluble extract of A. radicans leaves.     

Counting lattice chains and Delannoy paths in higher dimensions

Lattice chains and Delannoy paths represent two different ways to progress through a lattice. We use elementary combinatorial arguments to derive new expressions for the number of chains and the number of Delannoy paths in a lattice of arbitrary finite dimension. Specifically, fix nonnegative integers n₁,…,n_d, and let L denote the lattice of points (a₁,…,a_d)∈Z^d that satisfy 0≤a_i≤n_i for 1≤i≤d. We prove that the number of chains in L is given by where . We also show that the number of Delannoy paths in L equals Setting n_i=n (for all i) in these expressions yields a new proof of a recent result of Duchi and Sulanke [9] relating the total number of chains to the central Delannoy numbers. We also give a novel derivation of the generating functions for these numbers in arbitrary dimension.     

Determination of NAD(P)H by A Bioluminescent Enzyme Fiber Optic Probe

Abstract

A fiber optic probe was interfaced to a photon counting system for the determination of nicotinamide adenine dinucleotide reduced [NAD(P)H] by a bioluminescence method. The reagents employed in a bacterial luciferase/flavin mononucleotide /decanal system were optimized. Attempts were made to increase the quantum yield of the system. Dodecanal, tridecanal, and tetradecanal were evaluated as alternative aldehyde reagents for decanal, and hydrogen peroxide was added to the system. Neither attempt increased the quantum yield of the system. However, a relatively low detection limit of 1.6 × 10^?9 M for NAD(P)H was obtained with a linear dynamic range of 3.8 orders of magnitude. These results demonstrate the sensitivity of this instrumentation and assay.     

Transparent flexible plastic substrates for organic light-emitting devices

In this paper, we describe the properties of flexible plastic substrates with a transparent conducting electrode (TCE), which are important for organic light-emitting devices (OLEDs). Specifically, we have evaluated the TCE electrical resistivity, surface roughness, electrode patterning, optical transmission, and the substrate water vapor/oxygen transmission. We have studied the effect of ultraviolet (UV)-ozone treatment on the TCE surface by using contact angle measurements and x-ray photoelectron spectroscopy (XPS). A decrease in the advancing contact angle by 30–40° and an increase of oxygen content on the TCE surface by 10 at.% were observed after the UV-ozone treatment. These changes facilitate the polymer adhesion to the TCE surface and increase the TCE surface work function, respectively. A sheet resistance of 12–13 Ω/□, an optical transmission greater than 80% over the visible range, and a surface roughness of 1.4–2.2-nm RMS over 50×50 μm² have been obtained for the plastic substrates. These properties are adequate for OLED applications based on United States Display Consortium specifications. Finally, we have found that a combination of hydrogenated amorphous silicon-nitride and silicon-oxide layers deposited on one side of the substrate at low-temperature reduces the water vapor and oxygen transmission rates (TRs) to less than 10⁻⁵ g/cm²-day-atm and about 10⁻⁷ cc/cm²-day-atm, respectively.     

Advanced adaptability and profile management framework for the support of flexible mobile service provision

The long-term vision of beyond 3G wireless communications describes a mobile service provision environment dramatically different from that of today. Users are expected to raise their demands to a significantly higher level, towards the situation-aware provision of ubiquitous personalized multimedia services. From this perspective, the need is emerging to apply, in a systematic way, adaptability and reconfigurability concepts for service delivery in largely diverse contexts. Generic dynamically extensible adaptation mechanisms that can be employed in a wide variety of situations and are independent of the subject and criteria of adaptation is a significant step in this direction. Moreover, effective profile representation and management becomes an increasingly important issue. In the present article we introduce an advanced adaptability and profile management framework aiming to fulfill these requirements. The proposed system has been designed, implemented, and incorporated in a distributed middleware platform for next-generation mobile service provision.     

Exploring college students’ mental representations of inferential statistics

We report a case study that explored how three college students mentally represented the knowledge they held of inferential statistics, how this knowledge was connected, and how it was applied in two problem solving situations. A concept map task and two problem categorization tasks were used along with interviews to gather the data. We found that the students’ representations were based on incomplete statistical understanding. Although they grasped various concepts and inferential tests, the students rarely linked key concepts together or to tests nor did they accurately apply that knowledge to categorize word problems. We suggest that one reason the students had difficulty applying their knowledge is that it was not sufficiently integrated. In addition, we found that varying the instruction for the categorization task elicited different mental representations. One instruction was particularly effective in revealing students’ partial understandings. This finding suggests that modifying the task format as we have done could be a useful diagnostic tool.     

Notable features in the molecular structure of W2(OCH2-t-Bu)6(NCNMe2)3: Three different modes of bonding for NCNMe2(2-) ligands

Hydrocarbon solutions of W₂(OCH₂-t-Bu)₆(HNMe₂)₂(MM) and Me₂NCN (?3 equiv) react at 0°C to give a compound of formula W₂(OCH₂-Bu-t)₆(NCNMe₂)₃. The crystal and molecular struture of the latter compound, deduced from an X-ray study, reveals the loss of the WW triple bond (WW = 3.85 Å) and the formal reduction of each Me₂NCN molecule to a 2- ligand for which three different modes of bonding are seen.