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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 18 (1997), S. 1431-1439 
    ISSN: 0192-8651
    Keywords: electron localization function ; core-valence separation ; d electrons ; valence density ; Pauh kinetic energy density ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The electron localization function (ELF) shows too-high values when computed from valence densities only (instead of using the total density). This effect is mainly found when d electrons are present in the outermost shell of the core. Although no pronounced qualitative differences could be noticed in the examples studied up to now, it is found that the quantitative differences between the values of ELF obtained from the valence densities only or from the total densities can be large. We also show, for the first time, an example (the Be atom) where ELF is obtained directly from the density. This exemplifies the possibility of computing ELF from highly accurate calculations (or from experimental data).   © 1997 John Wiley & Sons, Inc.   J Comput Chem 18: 1431-1439, 1997
    Additional Material: 14 Ill.
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  • 2
    ISSN: 0323-7648
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: Based on a dynamical lifetime concept a method for calculating the force and energy parameters of degradation of stressed polymer chains was developed. By this approach the failure is considered to be caused by vibration instabilities, the frequency of self-consistent phonons aquiring complex values at a critical stress. By various approximations the anharmonic effects are stepwise taken into account with respect to interatomic interactions as well as thermal atomic vibrations. The separation of anharmonic effects into force and temperature effects is suggested to be correct in quasiharmonic approximation only. The consideration of phonon damping results, without changing the qualitative features of the formation of instabilities, in decreasing critical stress and activation energy of chain degradation as compared with the pseudoharmonic approximation in which the degradation process of phonon excitation is not considered. The phonon damping, fluctuation volume of elementar failure and stress concentration coefficient are calculated. Satisfying agreement with the experimental results was achieved.
    Notes: Auf der Grundlage von dynamischen Betrachtungen zur Beständigkeit wurde eine Methode zur Berechnung der Kraft- und Energieparameter des Zerfalls von gespannten Polymerketten vorgeschlagen. Bedingung für den Bruch ist bei dieser Herangehensweise die Entstehung einer Schwingungsinstailität, wobei die Frequenz der „self-consistent“- Phononen bei einer kritischen Spannung komplex wird. In verschiedenen Näherungen werden schrittweise die anharmonischen Effekte berücksichtigt, sowohl in bezug auf die interatomaren Wechselwirkungskräfte als auch in bezug auf die thermischen Atomschwingungen. Es wird festgestellt, daß die Unterteilung der Anharmonie in eine Kraft-und eine Temperaturanharmonie nur in quasiharmonischer Näherung richtig ist. Die Berücksichtigung der Phononendämpfung führt, ohne das qualitative Bild der Entstehung einer Instabilität zu ändern, zu einer Verringerung der kritischen Spannung und der Aktivierungsenergie für den Zerfall der Polymerkette im Vergleich zu der die Zerfallsprozesse der Phononenanregungen nicht berücksichtigenden pseudoharmonischen Näherung. Die Phononendämpfung, das Fluktuationsvolumen des elementaren Bruchaktes und der Spannungskonzentrationskoeffizient werden berechnet. Der Vergleich mit experimentellen Resultaten ergibt eine gute Übereinstimmung.
    Additional Material: 4 Tab.
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  • 3
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The PMR spectrum recorded during the reaction of tert-butylmagnesium chloride with p-chlorophenyl diazonium tetrafluoborate shows the CIDNP effect in the spectra of the the reaction products. Enhanced absorption and emission (the multiplet effect) has been observed for the protons of the vinyl group of isobutylene and the methyl protons of isobutane. The reaction of these diazonium salts with benzylmagnesium chloride results in only one polarised product, chlorobenzene. Such a polarisation proves the radical mechanism of the reaction which started with one-electron transfer from the Grignard reagent to the diazonium salt.
    Additional Material: 2 Ill.
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  • 4
    ISSN: 0044-8249
    Keywords: Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 6 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für die chemische Industrie 109 (1997), S. 2168-2170 
    ISSN: 0044-8249
    Keywords: Ab-initio-Rechnungen ; Elektronenlokalisierung ; Elektronenstruktur ; Hypervalente Verbindungen ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 6
    ISSN: 0044-2313
    Keywords: Bis[triglymesodium(1+)][Tetrakis(borane)sulfate(2-)], [Na · Triglyme]2[S(BH3)4] ; preparation ; crystal structure ; SCF calculations ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: [Na · Triglyme]2[S(BH3)4]: a Salt of the New Anion Tetrakis(borane)sulfate(2- ). Crystal Structure and Theoretical Investigation of the StructureNa[H3B-m̈2-S(B2H5)] 1 is produced by the reaction between NaSH and THF · BH3, under dehydrogenation. 1 is also formed as the first 11B-NMR-spectroscopically detectable reaction product by the reaction between anhydrous Na2S and THF · BH3. Adducts of BH3 with the S2- ion are not detectable in THF. The anion [S(BH3)4]2- can however be obtained, by the addition of NaBH4 to 1 in diglyme or triglyme respectively: [Na  -  Triglyme]2[S(BH3)4] 2. 2 crystallizes in the monoclinic space group P21/n (Nr. 14). Structural data of 1 and 2 have been calculated by SCF methods. The anion of 2 may be viewed either as an adduct of B2H6 with S2-, or as a bridge substituted thia derivative of B2H7-; furthermore the anion of 2 is isoelectronic and isostructural with the SO42- ion.
    Notes: Bei der Reaktion zwischen NaSH und THF · BH3 entsteht unter H2-Abspaltung Na[H3B-m̈2-S(B2H5)] 1. 1 entsteht auch als erstes 11B-NMR-spektroskopisch nachweisbares Reaktionsprodukt bei der Reaktion zwischen wasserfreiem Na2S und THF · BH3. Addukte von BH3 an das S2--Ion lassen sich in THF als Lösungsmittel nicht nachweisen. Das neue Anion [S(BH3)4]2- kann jedoch durch Addition von NaBH4 an 1 in Diglyme bzw. Triglyme erhalten werden: [Na · L]2[S(BH3)4] 2. 2 kristallisiert monoklin in der Raumgruppe P21/n (Nr. 14). Aus SCF-Rechnungen erhielten wir die Strukturparameter für 1 und 2. Das Anion von 2 kann sowohl als Addukt von B2H6 an S2- als auch als brückensubstituiertes Thia-Derivat des B2H7--Ions aufgefaßt werden; ferner ist es isoelektronisch und isostrukturell mit dem SO42-- Ion.
    Additional Material: 5 Ill.
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  • 7
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Chemie in unserer Zeit 31 (1997), S. 110-120 
    ISSN: 0009-2851
    Keywords: Chemistry ; Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The Electron Localization Function (ELF) describes chemical bonding through localized pairs of electrons and gives a quantum mechanical basis to the representation of the chemical bond as a line. Computer graphics produce illustrative and intuitive pictures of the shell structure of atoms, ionic, covalent, and coordinative bonds, or multiple bonds and lone pairs of electrons. Resonance formulas, delocalized bonds, and the space occupied by electron pairs can be visualized in the same manner.
    Notes: Die ELF ist ein Maß für die Abstoßung der Elektronepaare (Pauli-Abstoßung) und kann aus quantenmechen Rechnungen erhalten werden. Mit Hilf dieser Funktion kann man den Raum in Bereiche unterteilen, die man den Elektronenpaaren zuordnet (Elektronenpaarbereiche).
    Additional Material: 12 Ill.
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  • 8
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Chemie in unserer Zeit 31 (1997), S. 154-154 
    ISSN: 0009-2851
    Keywords: Chemistry ; Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    Journal of Biomedical Materials Research 23 (1989), S. 1423-1432 
    ISSN: 0021-9304
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine , Technology
    Notes: A new artificial connective matrix which results from two reactions of fibrinogen and fibronectin on elastin was used to obturate a slit made in the abdominal aorta of rabbit. The so-called Elastin - Fibrin biomaterial behaved as a scaffold through which all the different structures were restored to their former condition. At 3 months, the material had disappeared and no thrombus, no inflammation or reject had been detected.
    Additional Material: 6 Ill.
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  • 10
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    Journal of Biomedical Materials Research 18 (1984), S. 617-629 
    ISSN: 0021-9304
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine , Technology
    Notes: Uniform agarose - polymercaptal microsphere beads (APMMB) of 1.0-mm diameter were prepared by encapsulating thousands of polymercaptal microspheres of 0.8-μm average diameter within an agarose matrix. Those beads show a high avidity and affinity for mercury and readily remove mercury compounds bound to serum proteins. In vivo detoxification trials in dosed rabbits and dogs showed the effectiveness of the APMMB for removal of mercury compounds by hemoperfusion. The rate for mercury removal is enhanced by addition of cysteine. The biocompatibility of the APMMB, measured by the depletion of the formed elements and various soluble components of the blood, is also demonstrated.
    Additional Material: 6 Ill.
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