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  • 1
    Electronic Resource
    Electronic Resource
    Cooperative effects in extended hydrogen bonded systems involving O—H groups. Ab initio studies of the cyclic S4 water tetramer (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 1090-1098 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The additional energy stabilization due to cooperative effects was calculated in extended hydrogen bonded systems O—H⃛O—H⃛O—H with unidirectional (homodromic) orientation of the O—H groups. Ab initio restricted Hartree Fock, MP2 and MP3 calculations with geometry optimization and BSSE correction have been performed using the GAUSSIAN 83 program package for the ground states of the linear water dimer with Cs symmetry and the cyclic water tetramer with S4 symmetry. The latter represents the smallest possible, experimentally observed cooperative structure. A new definition for a cooperativity parameter is proposed. The definition is based on the two-body, non-neighbour interaction energy, plus three- and four-body contributions, including one-body deformation terms in relation to the total interaction energy of the water tetramer. The advantage of this definition is its independence of the reference system, which is necessary in complicated molecular systems with an undefined number of hydrogen bonds, such as disordered or flip-flop systems. According to this definition the energy gain based on cooperativity in the S4 water tetramer is 29% with the MP3/6-31G** approximation, (30% with HF/4-31G* and 46% with HF/3-21G). The largest contribution of 18% is due to the three-body term on the MP3/6-31G** level, followed by the two-body, non-neighbour term with 11%. The four-body term and the deformation term are in the order of 1% and cancel each other because they have opposite sign.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080804
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  • 2
    Electronic Resource
    Electronic Resource
    Charge distributions of phosphorylcholine and its derivatives (1992)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 13 (1992), S. 318-328 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Hartree-Fock self-consistent field calculations on the 3-21G(*) level of approximation have been performed to phosphorylcholine and its derivatives in a geometry close to an X-ray structure of an antibody/antigen complex. Wave functions have been analyzed using different methods for derivation of atomic charges used as Coulomb charges in empirical force fields for molecular dynamics simulations. Among the three applied methods - Mulliken population analysis, natural population analysis, and electrostatical fit - the natural population analysis seems to give best results for these molecules.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540130306
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  • 3
    Electronic Resource
    Electronic Resource
    Retrofit-Design und Kostenoptimierung einer großtechnisch realisierten Extraktivrektifikation (1997)
    Weinheim : Wiley-Blackwell
    Chemie Ingenieur Technik - CIT 69 (1997), S. 1229-1230 
    Details
    ISSN: 0009-286X
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cite.330690920
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  • 4
    Electronic Resource
    Electronic Resource
    Produktbereiche bei der Rektifikation homogenazeotroper Mehrstoffgemische (1992)
    Weinheim : Wiley-Blackwell
    Chemie Ingenieur Technik - CIT 64 (1992), S. 793-793 
    Details
    ISSN: 0009-286X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cite.330640939
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  • 5
    Electronic Resource
    Electronic Resource
    163. Die diskontinuierliche Rektifikation azeotroper Gemische in der betrieblichen Praxis (1994)
    Weinheim : Wiley-Blackwell
    Chemie Ingenieur Technik - CIT 66 (1994), S. 1257-1258 
    Details
    ISSN: 0009-286X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cite.3306609164
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  • 6
    Electronic Resource
    Electronic Resource
    39. Mehrgrößenregelkonzepte für Rektifikationskolonnen auf Basis von Betriebsdaten und stationären Modellen (1996)
    Weinheim : Wiley-Blackwell
    Chemie Ingenieur Technik - CIT 68 (1996), S. 1088-1088 
    Details
    ISSN: 0009-286X
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cite.330680941
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  • 7
    Electronic Resource
    Electronic Resource
    Zur Kenntnis der Chemie der Metallcarbonyle in flüssigem Ammoniak. IV. Über Neue Substitutionsprodukte des Cr(CO)6 mit aromatischen Aminen (1959)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 300 (1959), S. 51-60 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: By interaction of alkali pentacarbonyl chromates(-II) with aromatic mono-, di-, and triamines at room temperature only pentacarbonyl amine chromium(0) compounds are formed. Wheras m- and p-phenylene diamine are linked with two and 1, 3, 5-triaminobenzene with three Cr(CO)5-groups, o-phenylene diamine forms a corresponding compound with only one Cr(CO)5-group. Unlike ethylene diamine or cyclohexane diamine(1,2) o-phenylene diamine does not give a tetracarbonyl chromium(0) compound.
    Notes: Bei der Umsetzung von Alkali-pentacarbonyl-chromaten(-II) mit wäßrigen Lösungen von aromatischen Mono-, Di- und Triaminen bei gewöhnlicher Temperatur erhält man stets Pentacarbonyl-amin-chrom(0)-verbindungen, die sich als echte Substitutions-produkte des Cr(CO)6 erweisen. Während m- und p-Phenylendiamin zwei und 1,3,5-Triaminobenzol drei Cr(CO)5-Gruppen zu binden vermögen, erhält man im Falle des o-Phenylendiamins eine entsprechende Verbindung mit nur einer Cr(CO)5-Gruppe. Insbesondere entsteht bei letzterem - im Gegensatz zum Äthylendiamin - keine Tetracarbonyl-chrom(0)-verbindung. Eine solche bildet sich hingegen, wenn man an Stelle des o-Phenylendiamins das hydrierte o-Phenylendiamin, also Cyclohexandiamin(1,2), zur Reaktion bringt.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19593000105
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  • 8
    Electronic Resource
    Electronic Resource
    Das erste Inselgallat mit unterschiedlichen Gegen-Kationen: Li3Na2[GaO4] (1982)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 495 (1982), S. 7-15 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The First Nesogallate with Different Counter-cations: Li3Na2[GaO4]We prepared hitherto unknown Li3Na2[GaO4] [Heating mixtures of Na8Ga2O7 and Li2O gives single crystals (Ag-cylinders, 700°C, 14 d), from binary oxides Li2O, Na2O and β-Ga2O3 the compound is obtained as powder (like above, 680°C, 7 d)]. The single crystals are colourless and transparent, the powders are white. A new type of structure is found. The single crystal data are: Pnnm, a = 8.260, b = 7.946, c = 6.515 Å, Z = 4, dx = 3.117, dpyk = 3.073 g · cm-3 [4-circle-diffractometer data, MoKα, 679 from 709 I0(hkl), R = 3.97% and RW = 3.88%, Parameter see text, anisotropic refinement]. The Madelung Part of Lattice Energy, MAPLE, is calculated and discussed.
    Notes: Neu dargestellt wurde Li3Na2[GaO4] [Tempern inniger Gemenge von Na8Ga2O7 mit Li2O liefert Einkristalle (Ag-Bömbchen, 700°C, 14 d), aus den binären Oxiden Li2O, Na2O und β-Ga2O3 erhält man entsprechende Pulverpräparate (wie oben, 680°C, 7 d)]. Die Einkristalle sind farblos und transparent, die Pulver weiß. Der neue Strukturtyp wird durch Einkristalldaten belegt: Pnnm; a = 8,260, b = 7,946, c = 6,515 Å; Z = 4; drö = 3,117, dpyk = 3,073 g · cm-3 [Vierkreisdiffraktometerdaten PW 1100, MoKα; 679 von 709 I0(hkl); R = 3,97% und RW = 3,88%; Parameter siehe Text; anisotrope Verfeinerung].Der Madelunganteil der Gitterenergie, MAPLE, wird berechnet und diskutiert.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19824950102
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  • 9
    Electronic Resource
    Electronic Resource
    Das erste Oxid vom Formeltyp K5[MO4]: K5[TIO4] [1] (1984)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 517 (1984), S. 67-74 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The First Oxide with the Formula Type K5[MO4]: K5[TlO4]Light yellow powder and pale yellow transparent single crystals of K5[TlO4] were newly prepared from mixtures of binary oxides (K2O/Tl2O3) preheated and levigated several times [closed Ag-cylinder, 580°C, 24 h and 600°C, 20 d]. Space group Pbca with a = 1170.4(3), b = 686.1(1), c = 2079.2(5) pm, Z = 8 [four-circle-diffraktometer data, 997 I0(hkl), R = 7.87%, Rw = 5.63%, MoKα] (parameter s. text). The crystal structure belongs to the Na5[GaO4] type. Structural aspects, ECoN and MAPLE are discussed.
    Notes: Neu dargestellt wurden hellgelbes Pulver und blaßgelbe durchsichtige Einkristalle von K5[TIO4] aus mehrmals innig verriebenen, vorgetemperten Gemengen der binären Oxide (K2O/Tl2O3) [geschlossenes Ag-Bömbchen, 580°C, 24 h bzw. bei 600°C, 20 d]. Es liegt die Raumgruppe Pbca mit a = 1170,4(3), b = 686,1(1), c = 2079,2(5) pm, Z = 8 vor. [Vierkreisdiffraktometerdaten, 997 I0(hkl), R = 7,87%, Rw = 5,63%, MoKα] (Parameter s. Text). K5[TlO4] ist isotyp zu Na5[GaO4]. Strukturelle Aspekte, ECoN und MAPLE werden diskutiert.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19845171005
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  • 10
    Electronic Resource
    Electronic Resource
    Berichtigung (1985)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 521 (1985), S. 240-240 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19855210228
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