Expert system for elucidation of structures of organic compounds (ESESOC) - Algorithm on stereoisomer generation

An algorithm for enumeration of stereoisomers due to asymmetric carbon, C=C double bond and so on has been developed. It consists of three steps. The output of stereoisomers can be represented by 2.5-dimensional connection table.

Spontaneous emission properties of organic film in plane optical microcavity

The spontaneous emission properties of a single layer organic film in plane optical microcavities were studied. Optical microcavity was formed by a Tris(8-quinolinolato) aluminium (Alq) film sandwiched between a distributed Bragg reflector (DBR) and a Ag metallic reflector. Two kinds of microcavities were devised by using a different DBR structure. Compared with a Alq film, significantly spectral narrowing and intensity enhancement was observed in the two microcavities, which is attributed to the microcavity effect. The spectra characteristics of the two microcavities showed that the structure of DBR has much influence on the emission properties of a microcavity. (C) 2000 Elsevier Science S.A. All rights reserved.

Generation of chiral bis(cyclopentadienyl)neodymium Schiff base complex bearing internal C-C bond formation and hydrogen transfer

NdCl3 reacts with excess CpNa (Cp=Cyclopentadienyl) in THF, followed by sequent treatment with (S)-(+)-N-(1-phenylethyl)salicylideneamine led to the formation of title compound, [GRAPHICS] The X-ray structure determination shows that it is a dimer with internal C-C bond formation and hydrogen transfer between one of Cp ring and the C=N bond of Schiff base ligand. (C) 1997 Elsevier Science S.A.

Spontaneous assembly of the inclusion complexes of viologen-attached alkanethiols and alpha-, beta-cyclodestrin on gold electrode

Electroactive self-assembled monolayers (SAMs) with well-defined electrochemical responses were prepared by spontaneous assembly of the inclusion complexes (CD/C8VComegaSH) of viologen-attached alkanethiols (C8VComegaSH) and alpha- and beta-cyclodextrin (CD). They were characterized by X-ray photoelectron spectroscopy and cyclic voltammetry. The results demonstrate that the chemisorption process of CD/C8VComegaSH on gold substrate occurs through S-Au bonds, and that the redox sites in SAMs of CD/C8VComegaSH are in a much more uniform environment than those in SAMs of C8VComegaSH.

Electropolymeric generation of optically active polypyrrole

The facile synthesis of optically active polypyrrole has been achieved via the enantioselective electropolymerization of pyrrole on indium-tin-oxide-coated glass electrodes in aqueous solution containing D-(+) or L-(-) tartaric acid, (1S)-(+)-10-camphorsulfonic acid and L-lactic acid. The dark films of conducting polypyrroles salt formed under electrostatic conditions (+0.65V vs. Ag/AgCl) exhibited strong circular dichroism (CD) spectra typical of polymers possessing helical chirality. The quantitative reversal of the CD spectrum of the salt grown in (+)-tartaric acid as opposed to (-)-tartaric acid suggests that electropolymerization is highly enantioselective, with one helical screw of the polymer chain being preferentially produced depending on the hand of the tartaric anion incorporated. (C) 1997 Elsevier Science Ltd.

Mass spectrometric evidence for the generation of benzyne from benzoyl peroxide in thermolysis

Benzoyl peroxide gave rise to benzoic acid (at m/z 122) in its electron impact mass spectrum, and its perdeuterated counterpart produced perdeuterobenzoic acid, C6D5CO2D, at m/z 128 under the same conditions, An intramolecular hydrogen abstraction is proposed for the formation of benzoic acid from the peroxide in thermolysis. As a result of this reaction, benzyne would be generated simultaneously. Anthracene was employed to trap any of the reactive intermediate benzyne. Collision-induced dissociation of the ion of m/z 254 from the mixture of benzoyl peroxide and anthracene indicated that triptycene was obtained by the trapping reaction, therefore confirming that benzyne is generated from benzoyl peroxide in thermolysis.

PRINCIPLES FOR STRUCTURE GENERATION OF ORGANIC ISOMERS FROM MOLECULAR FORMULA

An expert system for the elucidation of the structure of organic compounds (ESESOC) has been developed. The heart of the ESESOC is formed by the structure generator as an integral part, which receives the specific type of information (molecular formula, s

THE APPLICATION OF ULTRAMICROELECTRODE IN HOMOGENEOUS CATALYTIC REACTION .5. ELECTROCHEMICAL-BEHAVIOR OF MACRO-MICRO-MACRO TRIPLE AND MICRO-MICRO TWIN ELECTRODES AND THE QUASI-FIRST-ORDER HOMOGENEOUS CATALYTIC REACTION (EC') AT GENERATION/COLLECTION ELECT

A new type of macro-micro-macro triple electrode has been fabricated, the steady-state currents of solution redox species have been observed at an ultramicroband electrode by linear potential scan voltammetry, and generation/collection experiments have al

MEASUREMENT AND CALCULATION OF SPONTANEOUS EMISSION BRANCHING RATIOS, RELATIVE OSCILLATOR-STRENGTHS, TRANSITION-PROBABILITIES AND LEVEL LIFETIMES FOR ATOMIC URANIUM

We propose a laser induced sensitized fluorescence spectrometry for measuring the spontaneous emission branching ratios o?the transitions from the ten levels 5f36d7s7p-7M7, 5f36d7s7p-7L6, 5f37s27p-5K6, 5f26d27s2 - 5L7, 5f46d7s - 7L6, (17,070cm-1)-5L6, 5f26d27s2-5K6, 6d7s7p-7L5, 5f36d7s7p-7K5 and 5f26d27s2-5I5 to the ground state of atomic uranium (UI) for the first time. Their relative oscillator strengths have been measured by means of hollow cathode discharge (HCD) emission spectrometry. The radiative...

MEASUREMENT OF SPONTANEOUS EMISSION BRANCHING RATIOS IN MO(I) TRANSITIONS BY LASER-INDUCED SENSITIZED FLUORESCENCE

I. TNTRODUCTIONThe emission spectroscopic method is usually used to measure spontaneous emission branching ratios. As emission spectra cannot be detected in atomic beams, the laser-induced fluorescence or ion detection method is often used. When the fluorescence method is used to measure branching ratios, it is usually necessary to detect

Generation and analysis of 5318 expressed sequence tags from the filamentous sporophyte of Porphyra haitanensis (Rhodophyta)

Porphyra haitanensis T. J. Chang et B. F. Zheng (Bangiales, Rhodophyta) is cultivated in China and widely consumed in Asia. To gain more insight into its physiological and biochemical properties, we generated 5318 expressed sequence tags (ESTs) from the sporophyte of P. haitanensis, and upon assembling into a nonredundant set, 2535 sequences were obtained, among which only 32.2% (816) shared certain similarity with published sequences (Nr and KOG). Functional classification of such ESTs revealed that most of the transcripts were related to its conservative biological metabolism, and P. haitanensis most likely possesses cyanide-resistant respiration and a C4-like carbon-fixation pathway, both of which have never been reported in a rhodophyte before. Twenty-eight percent of the nonredundant gene clusters exhibited significant similarity to those from P. yezoensis Ueda sporophytes, and 16 genes up-regulated in P. yezoensis sporophytes were also expressed abundantly in P. haitanensis. Codon usage analysis indicated that exposure to high GC pressure might occur during evolution of P. haitanensis. These findings represent the most extensive collection of ESTs from P. haitanensis to date, and all the ESTs in this study have been submitted to GenBank (accession nos. DN604790-DN608469, EG016226-EG018540).

Optimization of conditions for tetraspore release and assessment of photosynthetic activities for different generation branches of Gracilaria lemaneiformis Bory

Gracilaria lemaneiformis Bory is an economically important alga that is primarily used for agar production. Although tetraspores are ideal seeds for the cultivation of G. lemaneiformis, the most popular culture method is currently based on vegetative fragments, which is labor-intensive and time-consuming. In this study, we optimized the conditions for tetraspore release and evaluated the photosynthetic activities of different colonies formed from the branches of G. lemaneiformis using a PAM (pulse-amplitude-modulated) measuring system. The results showed that variations in temperature and salinityhad significant effects on tetraspore yield. However, variations in the photon flux density (from 15 mu mol m(-2) s(-1) to 480 mu mol m(-2) s(-1)) had no apparent effect on tetraspore yield. Moreover, the PAM-parameters Y(I), Y(II), ETR(I), ETR(II) and F (v)/F (m) of colonies formed from different branches showed the same trend: parameter values of first generation branches > second generation branches > third generation branches. These results suggest that the photosynthetic activities of different colonies of branches changed with the same trend. Furthermore, photosynthesis in G. lemaneiformis was found to be involved in vegetative reproduction and tetraspore formation. Finally, the first generation branches grew slowly, but accumulated organic compounds to form large numbers of tetraspores. Taken together, these results showed that the first generation branches are ideal materials for the release of tetraspores.

Generation and evolution of magma beneath the East Pacific Rise: Constraints from U-series disequilibrium and plagioclase-hosted melt inclusions

Mid-ocean ridge basalt (MORB) samples from the East Pacific Rise (EPR 12 degrees 50'N) were analyzed for U-series isotopes and compositions of plagioclase-hosted melt inclusions. The Ra-226 and Th-230 excesses are negatively correlated; the Ra-226 excess is positively correlated with Mg# and Sm/Nd, and is negatively correlated with La/Sm and Fe-8; the Th-230 excess is positively correlated with Fe-8 and La/Sm and is negatively correlated with Mg# and Sm/Nd. Interpretation of these correlations is critical for understanding the magmatic process. There are two models (the dynamic model and the "two-porosity" model) for interpreting these correlations, however, some crucial parameters used in these models are not ascertained. We propose instead a model to explain the U-series isotopic compositions based on the control of melt density variation. For melting either peridotite or the "marble-cake" mantle, the FeOt content, Th-230 excess and La/Sm ratio increases and Sm/Nd decreases with increasing pressure. A deep melt will evolve to a higher density and lower Mg# than a shallow melt, the former corresponds to a long residence time, which lowers the Ra-226 excess significantly. This model is supported by the existence of low Ra-226 excesses and high Th-230 excesses in MORBs having a high Fe-8 content and high density. The positive correlation of Ra-226 excess and magma liquidus temperature implies that the shallow melt is cooled less than the deep melt due to its low density and short residence time. The correlations among Fe-8, Ti-8 and Ca-8/Al-8 in plagioclase-hosted melt inclusions further prove that MORBs are formed from melts having a negative correlation in melting depths and degrees. The negative correlation of Ra-226 excess vs. chemical diversity index (standard deviation of Fe-8, Ti-8 and Ca-8/Al-8) of the melt inclusions is in accordance with the influence of a density-controlled magma residence time. We conclude that the magma density variation exerts significant control on residence time and U-series isotopic compositions. (c) 2010 Elsevier B.V. All rights reserved.

Wave generation by the falling rock in the two-dimensional wave tank

Wave generation by the falling rock in the two-dimensional wave tank is experimentally and numerically studied, where the numerical model utilizes the boundary element method to solve the fully nonlinear potential flow theory. The wave profiles at different times are measured in the laboratory, which are also used to test the numerical model. Comparisons show that the experimental and numerical results are in good agreement, and the numerical model can be used to simulate the wave generation due to the submarine rock falling. Further numerical tests on the influences of the rock size, density, initial position and the falling angle on the wave elevation of the generated waves are performed, respectively. The results show that the size and density of the rock have strong effects on the maximum elevation of the generated wave, while the effects of the initial position and the falling angle of the rock are also significant. When the size or the density of the rock increases, the maximum elevation of the generated wave increases. The same effect on the generated wave would be produced if the initial position of the rock becomes closer to the surface, or the falling angle between the falling route and the vertical direction turns larger. In addition, the present numerical tests reveal that the submarine rock falling provides a new generation method for the breaking wave in the wave tank.

Generation of internal and surface waves by seafloor movement in a two layer fluid system

Internal and surface waves generated by the deformations of the solid bed in a two layer fluid system of infinite lateral extent and uniform depth are investigated. An integral solution is developed for an arbitrary bed displacement on the basis of a linear approximation of the complete description of wave motion using a transform method (Laplace in time and Fourier in space) analogous to that used to study the generation of tsunamis by many researchers. The theoretical solutions are presented for three interesting specific deformations of the seafloor; the spatial variation of each seafloor displacement consists of a block section of the seafloor moving vertically either up or down while the time-displacement history of the block section is varied. The generation process and the profiles of the internal and surface waves for the case of the exponential bed movement are numerically illustrated, and the effects of the deformation parameters, densities and depths of the two layers on the solutions are discussed. As expected, the solutions derived from the present work include as special cases that obtained by Kervella et al. [Theor Comput Fluid Dyn 21:245-269, 2007] for tsunamis cased by an instantaneous seabed deformation and those presented by Hammack [J Fluid Mech 60:769-799, 1973] for the exponential and the half-sine bed displacements when the density of the upper fluid is taken as zero.