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  • 1995-1999  (11)
  • 1985-1989  (6)
  • Chemistry  (17)
  • Organic Chemistry
  • Recombinant DNA
  • 1
    Electronic Resource
    Electronic Resource
    Applicability of a continuum solvation model to the octanol water transfer: CFF91 based model for amino acids (1995)
    New York : Wiley-Blackwell
    Biopolymers 36 (1995), S. 599-605 
    Details
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A continuum hydration model based upon the atomic charges provided with the CFF91 force field [A. B. Schmidt and R. M. Fine (1994) Molecular Simulation, 13. 347-365] has been extended to the octanol-water transfer. The electrostatic component of the transfer free energy is calculated using the finite-difference solution to the Poisson-Boltzmann equation while the nonpolar contributions are assumed to be proportional to the solute-excluded volume in water. All atomic charges and radii besides the aromatic carbon radius are equal in both solvents. The octanol dielectric constant and the probe radius are the main fitting parameters defining the octanol phase. The model has been tested for 38 organic molecules related to the amino acid residues and generally provides a high accuracy. In particular, the mean unsigned error for N-acetyl amino acid amides is 0.5 kcal/mol. © 1995 John Wiley & Sons, Inc.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bip.360360505
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  • 2
    Electronic Resource
    Electronic Resource
    Metallorganische CO2-Speichersysteme aus Nickel(0)-1-azadieneinheiten und ihre Reaktivität bei der Carboxylierung von Acetophenon (1995)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 128 (1995), S. 281-287 
    Details
    ISSN: 0009-2940
    Keywords: Carbon dioxide fixation ; 1-Azadiene ligands ; Nickel(0) complexes ; Carboxylation ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Organometallic CO2 Reservoires from Nickel(0)-1-Azadiene-Type Ligands and Their Reactivity in the Carboxylation of Acetophenone1-Azadiene-type ligands yield with nickel(0) binuclear organometallic compounds of the type [Ni(1-azadiene)n,]2 (n = 1, 2). The structures of the complexes 1 (n = 2, ligand A) and 3 (n = 1, ligand C) have been characterized by X-ray crystallography. 1 is unreactive towards CO2, 3 and similar compounds are able to react with CO2 to give metallacyclic carbamato complexes of Ni(II). In these compounds CO2 is activated and can carboxylate acetophenone to yield benzoylic acid upon protolysis. These reactions mimic biologic conversion reactions of CO2 into organic material by organometallics. - The addition of two moles of the (bpy)Ni(0)-fragment [from (bpy)Ni(COD)] to 3 gives the tetranuclear complex 6. The X-ray analysis of the monomeric model compound (bi-py)Ni(A) (11) shows that only the olefin part is coordinated. 6 and 11 can also react with CO2. Cu(I) complexes with 1-azadiene-type ligands are not reactive towards CO2.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19951280312
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  • 3
    Electronic Resource
    Electronic Resource
    Effect of single nutrient limitation of poly-β-hydroxybutyrate molecular weight distribution in alcaligens europhus (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 46 (1995), S. 497-502 
    Details
    ISSN: 0006-3592
    Keywords: poly-β-hydroxybutyrate ; molcular weight distribution ; Alcaligens eutrophus ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The effect of magnesium and phosphate limitation on the molecular weight distribution of poly-β-hydroxybutyrate (PHB) in Alcaligens europhus in cotinuons culture has been stuied. Conditions of nitrogen limitation both with glucose excess (above ca. 20 g/L) and without excess were investigated Under N-limitation and glucose excess, Mw decreases when the magnesium content is decreased below 50% (19.7 mg/L) of the basal medium content; this also results in a broadenng of molecular weight distribution (Mw/Mn) from 2 to 5 and a decrease in Mw fron 2 × 106 to 0.9 × 106. Below 20% of the basal content of magnesium (7.9 mg/L) these two trends were reversed. This behaviour was not observed in the absence of glucose excess, phshate had virtually no effect on PHB Mw or its distribution, whereas wih no (or little) glucose excess Mw of the PHB decreased with phosphate concentrations below 50% of the basal level (0.705 g/L). Hence, in continuous or fed-batch cultures, in addition to nitrogen limitation to alklow for PHB accumulation, it is necesary to control both the addition of glucose (no excess) and also to maintain magnesium limitation (ca. 25% of basal medium level, 9.9 mg/L) and phosphate above 50% of he basal level (0.705 g/L). Thus, when broadening of molecular weight destribution (increase in Mw/Mn) is observed at the end of fed-batch culture it is probably caused by phosphate limitation and/or glucose excess. © 1995 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260460514
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  • 4
    Electronic Resource
    Electronic Resource
    Screened Coulomb potential based implicit solvent model: Formulation and parameter development (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 69 (1998), S. 57-64 
    Details
    ISSN: 0020-7608
    Keywords: implicit solvent models ; screened Coulomb potential ; solvation energies, distance dependent dielectric screening ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An implicit solvent model (ISM) for use in molecular mechanics, Monte Carlo, and molecular dynamics simulations on proteins and nucleic acids is proposed that is based on describing the electrostatic component with a screened Coulomb potential (SCP). The SCP has been extended so that both the electrostatic interaction energies and the self-energy terms are included in the solvation energy where the latter has been calculated from the integral Born equation. In addition, the SCP is generalized to allow an accounting of the positional dependence of the interactions between charges in a dielectric. To test the potential of the method to provide a reliable and fast implicit description of solvent, a parameter set has been determined to calculate hydration free energies of a group of small-molecule analogs for neutral amino acid residues. Comparison of the calculated with experimental hydration energies of 18 molecules yields a correlation greater than 0.99, demonstrating the feasibility of the method to form the basis of an ISM. A parameter set based solely on hydration energies is not sufficient to account for the considerably different physical conditions found for a solute in the protein “solvent.” Methods are explored for further generalizing the parameters to account for macromolecular structure, and it is shown that it may be possible to find a positional function of the coordinates that correlates well with the fraction of each amino acid residue buried in the macromolecule. Such a function would reduce computing time by replacing the need for repetitive calculations of the solvent-accessible surface area (and its derivatives in the case of molecular dynamics simulations) with a simple function of the coordinates.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 57-64, 1998
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    P,P′-(2,5-Dimethoxy-3,6-dimethyl-2,5-dioxo-2λ5,5λ5-[1,4,2,5]dioxadiphosphinan-2,5-diyl)-bis-phosphonsäuretetramethylesterNomenklatur nach Beilstein. Nach Chem. Abstr.: P,P′-(2,5-Dimethoxy-3,6-dimethyl-1,4,2,5-dioxadiphosphorinan-2,5-diyl)bis[phosphonic acid tetramethylester]-2,5-dioxide (1995)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 621 (1995), S. 1063-1068 
    Details
    ISSN: 0044-2313
    Keywords: 1,4,2λ5,5λ5-Dioxadiphosphorinane ; NMR-Spectra ; Structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: P,P′-(2,5-Dimethoxy-3,6-dimethyl-2,5-dioxo-2λ5,5λ5-[1,4,2,5]dioxadiphosphinane-2,5-diyl)-bis-phosphonic acid tetramethylesterThe title compound 1 is formed by reaction of the corresponding phosphonic acid 2 and orthoformicacidmethylester as a mixture of four stereoisomeres. The RRSS isomer was separated. It crystallizes in the triclinic space group P -1 with a = 649.2 pm, b = 976.1 pm, c = 1 571.7 pm, α = 80.9°, β = 88.1°, γ = 78.6° and Z = 2. The 31P and 13C NMR spectra (4 and 5 spin systems) are discussed.
    Notes: Die Titelverbindung 1 entsteht aus der zugrundeliegenden Phosphonsäure 2 und Orthoameisensäuremethylester als Gemisch aus vier Stereoisomeren, von denen das RRSS-Isomer präparativ abgetrennt werden konnte. Dieses kristallisiert triklin in der Raumgruppe P -1 mit a = 649,2 pm, b = 976,1 pm, c = 1 571,7 pm, α = 80,9°, β = 88,1°, γ = 78,6° und Z = 2. Die 4- und 5-Spinsysteme der 31P- und 13CNMR-Spektren werden analysiert.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19956210629
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  • 6
    Electronic Resource
    Electronic Resource
    Sulfoximid und Sulfoximidium-Salze - Strukturen und H—Brückenbindungen (1997)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 623 (1997), S. 1168-1174 
    Details
    ISSN: 0044-2313
    Keywords: Sulfoximide ; Sulfoximidium Salts ; Structure ; Hydrogenbonding ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Sulfoximide and Sulfoximidium Salts - Structures and Hydrogen BondingIn the solid state dimethylsulfoximide (1) (orthorhombic; space group Pbca; a = 577.8, b = 931.2 and c = 1645.6 pm) makes intermolecular N—H ≡ N hydrogen bonds. The hydrogen halide salts (CH3)2S(O)NH2+Hal- ((2), Hal-=Cl-; (4), Hal-=Br-) reacts with metal halides to yield (CH3)2S(O)NH2+MHalyn- with the complex anions ((5), MHalyn-=SbCl4-; (6), MHalyn-=SbCl52-; (7), MHalyn-=SbCl6-; (8), MHalyn-=SbBr52-; (9), MHalyn-=AlCl4-). 2 crystallizes from ethanol (96%) as [(CH3)2S(O)NH2+Cl-]2 · H2O (3). The structures of 3 (monoclinic; space group P21/c; a = 917.0, b = 1344.7, c = 1080.8 pm and β = 103.8°; Z = 10), 4 (orthorhombic; space group Pbcn; a = 1028.9, b = 1132.6, c = 1074.1 pm; Z = 8) and 6 (monoclinic; space group C2/c; a = 2041.1, b = 1101.4, c = 3365.6 pm and β = 153.8°; Z = 8) are determined by X-ray analysis. In 6 Sb is coordinated in a distorted octahedra by 6 Cl in three short (mean 245,5 pm; SbCl3) and three long distances (291 to 299 pm; Cl-). Two of the chloride ions connect the Sb atoms to infinite Sb … Cl … Sb chains. Except for 7 and 9 there are bridges between the NH2 groups and the halide ions. The NH valence vibrations are discussed in view of hydrogen bonding.
    Notes: Im festen Dimethylsulfoximid (1) (orthorhombisch; Raumgruppe Pbca; a = 577,8, b = 931,2 und c = 1645,6 pm) sind zwischen den Imidgruppen N—H … N-Brückenbindungen ausgebildet. Die mit HHal darstellbaren Salze (CH3)2S(O)NH2+Hal- ((2), Hal-=Cl-; (4), Hal-=Br-) reagieren mit MHalx zu (CH3)2S(O)NH2+MHalyn- ((5), MHalyn-=SbCl4-; (6), MHalyn-=SbCl52-; (7), MHalyn-=SbCl6-; (8), MHalyn-=SbBr52-; (9), MHalyn-=AlCl4-). 2 kristallisiert aus 96% Ethanol als [(CH3)2S(O)NH2+Cl-]2 · H2O (3). Die Strukturen von 3 (monoklin; Raumgruppe P21/c; a = 917,0, b = 1344,7, c = 1080,8 pm und β = 103,8°; Z = 10), 4 (orthorhombisch; Raumgruppe Pbcn; a = 1028,9, b = 1132,6, c = 1074,1 pm; Z = 8) und 6 (monoklin; Raumgruppe C2/c; a = 2041,1, b = 1101,4, c = 3365.6 pm und β = 153,8°; Z = 8) wurden bestimmt. In 6 ist Sb verzerrt oktaedrisch von 6 Cl in drei kurzen (im Mittel 245,5 pm; SbCl3) und drei langen Abständen (291 bis 299 pm; Cl-) umgeben. Zwei der lang gebundenen Cl-Ionen verknüpfen die Sb-Atome zu unendlichen Sb … Cl … Sb-Ketten. Die NH2-Gruppen der Kationen bilden außer in 7 und in 9 H—Brückenbindungen zu den Halogenidionen. Die NH-Valenzschwingungen werden im Hinblick auf die Wasserstoffbrückenbindungen diskutiert.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19976230727
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  • 7
    Electronic Resource
    Electronic Resource
    Dimethylammonium-chloroantimonate. Struktur und Schwingungsspektren (1988)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 557 (1988), S. 208-218 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Dimethylammonium Chloroantimonates. Structure and Vibrational SpectraTetrakis(dimethylammonium)-chloride-hexachloroantimonate(III) (3) and the N-deuterated compound 4 were prepared. The structure of 3 was determined by X-Ray analysis. There are discrete chloride and distorted octahedral hexachloroantimonate(III) ions hydrogen bonded to the cations. The vibrational spectra of 3 and 4 are compared with those of the related nonachlorodiantimonate(III) (1), the pentachloroantimonate(III) (2), and two other hexachloroantimonates(III), and the spectral range of the NH and SbCl vibrations is discussed.
    Notes: Das Tetrakis(dimethylammonium)-chlorid-hexachloroantimonat(III) (3) sowie das N-deuterierte Analoga (4) wurden dargestellt. Die Struktur von 3, die durch Röntgenstrukturanalyse ermittelt wurde, besteht aus diskreten Chlorid- und verzerrt oktaedrischen Hexachloroantimonat(III)-Anionen, die über H-Brückenbindungen mit den Kationen verknüpft sind. Die Schwingungsspektren von 3 und 4 werden mit denen des entsprechenden Nonachlorodiantimonats(III) (1), des Pentachloroantimonats(III) (2) sowie zweier weiterer Hexachloroantimonate(III) verglichen, und im Bereich der NH- und SbCl-Valenzschwingungen diskutiert.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19885570122
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  • 8
    Electronic Resource
    Electronic Resource
    Zum chemischen Transport von Cobaltmonophosphid mit Iod. Experimente und Modellrechnungen (1995)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 621 (1995), S. 1693-1702 
    Details
    ISSN: 0044-2313
    Keywords: Cobalt monophosphide ; chemical transport ; thermochemical calculations ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: On the Chemical Vapour Transport of Cobalt Monophosphide using Iodine. Experiments and Thermochemical Model CalculationsCoP can be crystallized by chemical vapour transport using iodine as transport agent. Over a wide temperature range (650°C ≤ T̄ ≤ 1000°C; T̄ = (T1 + T2)/2; ΔT = 100 K) the migration from the higher to the lower temperature is based on the heterogeneous equilibrium \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm CoP}_{\rm s} + 5/2{\rm I}_{2,{\rm g}} = {\rm CoI}_{2,{\rm g}} + {\rm PI}_{3,{\rm g}}. $$\end{document} CoI2,l is observed as second condensed equilibrium phase besides CoPs in experiments carried out at lower mean temperatures (T̄ ≤ 800°C) and with sufficiently high amounts of iodine. Thermochemical model calculations, based on modified data for CoI2,l, CoI2,g and Co2I4,g, reproduce the observed deposition rates as well as the compositions of the condensed equilibrium phases. These calculations allow a detailed description of the equilibrium gas phase in the system Co/P/I under variable experimental conditions. The influence of traces of moisture on the transport behavior will be discussed.
    Notes: CoP ist bei hinreichender Zugabe von Iod als Transportmittel über einen großen Temperaturbereich (650°C ≤ T̄ ≤ 1000°C; T̄ (T1 + T2)/2, ΔT = 100 K) aufgrund endothermer Reaktionen transportierbar. Zentrale Bedeutung für die Wanderung des Cobaltmonophosphids hat das heterogene Gleichgewicht \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm CoP}_{\rm s} + 5/2{\rm I}_{2,{\rm g}} = {\rm CoI}_{2,{\rm g}} + {\rm PI}_{3,{\rm g}}. $$\end{document} Bei niedrigen Transporttemperaturen (T̄ ≤ 800°C) und genügend hohen Transportmitteldichten (D ≥ 7,5 mg · cm-3) liegt CoI2,l neben CoP in der Senke vor. Thermodynamische Modellrechnungen zum chemischen Transport von CoP mit Iod unter Verwendung überarbeiteter thermodynamischer Daten für CoI2,l, CoI2,g und Co2I4,g geben die beobachteten Phasenverhältnisse im Bodenkörper sowie die Transportraten für CoP gut wieder. Detaillierte Aussagen zur Zusammensetzung der Gleichgewichtsgasphase sind möglich. Der Einfluß von Feuchtigkeitsspuren auf das Transportverhalten wird erörtert.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19956211014
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  • 9
    Electronic Resource
    Electronic Resource
    (CH3)2SBr2 - einige Reaktionen und Strukturen (1997)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 623 (1997), S. 1633-1638 
    Details
    ISSN: 0044-2313
    Keywords: (CH3)2S derivatives ; Structure ; Spectra ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: (CH3)2SBr2 - Reactions and Structures(CH3)2SBr2 (1) is a donor acceptor complex (8-S-3 + 10-Br-2) which reacts with (CH3)2S(=O)NSi(CH3)3 to yield [(CH3)2S(O)=N—S(CH3)2]+Br- (2). With SbBr3 (CH3)2SBr+SbBr4- (3) can be isolated. 1 crystallizes monoclinic in the space group P21/c with a = 733.8, b = 734.2, c = 1132.7 pm, β = 92.8° and Z = 4. 2 crystallizes in the orthorhombic space group Pnma with a = 967.2, b = 793.3, c = 1168.3 pm and Z = 4. The SBr and BrBr force constants of 1 are compared with those of S2Br2, 3 and Br2 resp. The nmr and mass spectra of 1 and 2 are communicated.
    Notes: (CH3)2SBr2 (1) ist ein (8-S-3 + 10-Br-2) Donor-Akzeptor-Komplex(8-S-3 + 10-Br-2) bedeutet: acht Valenzelektronen am S-Atom, das von drei Bindungspartnern umgeben ist, und zehn Valenzelektronen am Br-Atom, das zwei Bindungspartner hat; s.: S. W. Perkins, J. C. Martin, A. J. Arduengeo III, W. Lau, A. Alegria, J. K. Kochi, J. Am. Chem. Soc. 1980, 102, 7753. und reagiert mit (CH3)2S(=O)NSi(CH3)3 zu [(CH3)2S(O)=N—S(CH3)2]+Br- (2), mit SbBr3 zu (CH3)2SBr+SbBr4- (3). 1 kristallisiert monoklin (P21/c) mit a = 733,8, b = 734,2, c = 1132,7 pm, β = 92,8° und Z = 4. 2 kristallisiert orthorhombisch in der Raumgruppe Pnma mit a = 967,2, b = 793,3, c = 1168,3 pm und Z = 4. Die SBr- und BrBr-Kraftkonstanten von 1 werden mit denen von S2Br2 und 3 bzw. Br2 verglichen. Die NMR- und Massenspektren von 1 und 2 werden kurz diskutiert.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19976231025
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  • 10
    Electronic Resource
    Electronic Resource
    Trichloroantimon(V)-methylphosphonat (1995)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 621 (1995), S. 2029-2033 
    Details
    ISSN: 0044-2313
    Keywords: Tetranuclear antimony(V) complex ; structure ; NMR, IR, Raman, mass spectra ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Trichloroantimony(V) MethylphosphonateThe tetrameric trichloroantimony(V) methylphosphonate (1) is synthezised by reaction of antimony(V) chloride and methanephosphonic acid. It crystallizes monoclinic in the space group P21/a with a = 1 813.6 pm, b = 1 024.0 pm, c = 1 831.1 pm, β = 100.5° and Z = 4. In the unit cell there are chiral molecules which lose their chirality in solution. In solution they are dynamical and have an other conformation as in the solid state. The NMR, vibrational and mass spectra are discussed.
    Notes: Tetrameres Trichloroantimon(V)-methylphosphonat (1) entsteht aus Antimon(V)chlorid und Methanphosphonsäure. Es kristallisiert monoklin in der Raumgruppe P21/a mit a = 1 813,6 pm, b = 1 024,0 pm, c = 1 831,1 pm, β = 100,5° und Z = 4. In der Einheitszelle liegt 1 in Form spiegelbildlicher Moleküle vor, die in Lösung ihre Chiralität verlieren und eine andere Konformation als im Feststoff haben. Die NMR-, Schwingungs- und Massenspektren werden diskutiert.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19956211209
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