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  • Inorganic Chemistry  (30)
  • Computational Chemistry and Molecular Modeling  (9)
  • 42.75
  • 1995-1999  (19)
  • 1970-1974  (15)
  • 1960-1964  (6)
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  • 1
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    De edelherthorzel Cephenemyia auribarbis gekweekt (Diptera: Oestridae) (1999)
    In:  Nederlandse Faunistische Mededelingen (01692453) vol.9 (1999) p.109
    Details
    Publication Date: 2007-01-10
    Description: The rearing of the botfly Cephenemyia auribarbis (Diptera: Oestridae) After several failures we finally succeeded in rearing botflies Cephenemyia from third-instar larvae. From a red deer shot at 13 March 1998 about one hundred larvae of Cephenemyia auribarbis (Meigen, 1824) were collected. Ten individuals reached the pupal stage. After 22 days, one fullgrown male died in the pupa, and two males emerged and lived for 17 and 18 days respectively. This is one of the few recorded succesful attempts to rear botflies.
    Keywords: Insecta ; Diptera ; Oestridae ; Cephenemyia auribarbis ; Nederland ; Verspreiding ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
    Type: Article / Letter to the editor
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  • 2
    Electronic Resource
    Electronic Resource
    Utopia dielectrica (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 523-531 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The dielectric constant of a material is a macroscopic property that measures the reduction of the electrostatic forces between charged plates separated by the material, compared to a vacuum as intermediate material. It is next encountered as a scaling parameter in Coulomb's law for interacting charges, not only in the force, but also in the energy. In deriving the theory for dielectrics, the macroscopic nature is essential: Only then is the basic assumption that the dielectric material is homogeneous and isotropic a valid one. The appearance of the dielectric constant as a simple scaling factor in Coulomb's law has tempted many computational chemists to forget about the macroscopic nature of the dielectric and to apply the screened Coulomb's law between charges, supposedly in a low-dielectric medium such as proteins, in microscopic force fields. Optimization of force fields even led to distance-dependent “dielectric constants.” Another use of the dielectric constant appears in the dielectric continuum reaction field approaches for the computations of solvation energies and solvent effects. The solute is embedded in a cavity surrounded by the dielectric. Specific interactions between solvent molecules and solute are thus neglected. The cavity size and dielectric constants of interior and exterior are optimized for the model. The aim of this article is to show, by means of calculations on interacting point charges embedded in cavities surrounded by dielectrics and microscopic models of “low-dielectric” materials by explicit polarizabilities, that as far as the dielectric “constant” is concerned anything can happen, depending on the nature of the charges, the distance to the cavity boundary, the spatial arrangement of charges, and polarizabilities. Thus, a warning is issued to injudicious use of dielectric models in microscopic calculations. © 1995 John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560855
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  • 3
    Electronic Resource
    Electronic Resource
    Solvatochromism of the π* ← n transition of acetone by combined quantum mechanical - classical mechanical calculations (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 1067-1076 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The solvent shift of the π* ← n transition of acetone in water, acetonitrile, and tetrachloromethane was calculated in a combined quantum mechanical - classical mechanical approach, using both dielectric continuum and explicit, polarizable molecular solvent models. The explicit modeling of solvent polarizability allows for a separate analysis of electrostatic, induction, and dispersion contributions to the shifts. The calculations confirm the qualitative theories about the mechanisms behind the blue shift in polar solvents and the red shift in nonpolar solvents, the solvation of the ground state due to electrostatic interactions being preferential in the former, and favorable dispersion interaction with the excited state, in the latter case. Good quantitative agreement for the solvent shift between experiment (+1,700, +400, and -350 cm-1 in water, acetonitrile, and tetrachloromethane, respectively) and the explicit solvent model (+1,821, +922, and -381 cm-1) was reached through a modest Monte Carlo sampling of the solvent degrees of freedom. A consistent treatment of the solvent could only be realized in the molecular solvent model. The dielectric-only model needs reparameterization for each solvent. © 1996 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
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  • 4
    Electronic Resource
    Electronic Resource
    Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 58 (1996), S. 185-192 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A simplified LCAO-DFT-LDA scheme for calculations of structure and electronic structure of large molecules, clusters, and solids is presented. Forces on the atoms are calculated in a semiempirical way considering the electronic states. The small computational effort of this treatment allows one to perform molecular dynamics (MD) simulations of molecules and clusters up to a few hundred atoms as well as corresponding simulations of condensed systems within the Born-Oppenheimer approximation. The accuracy of the method is illustrated by the results of calculations for a series of small molecules and clusters. © 1996 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    Beiträge zur Chemie des Phosphors. 53. 1,2,3,4-Tetraphenyl-cyclo-5-thia-1,2,3,4-tetraphosphanProfessor Margot Becke-Goehring zum 60. Geburtstage gewidmet (1974)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 408 (1974), S. 225-236 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Contributions to the Chemistry of Phosphorus. 53. 1,2,3,4-Tetraphenylcyclo-5-thia-1,2,3,4-tetraphosphane1,2,3,4-Tetraphenyl-cyclo-5-thia-1,2,3,4-tetraphosphane (“tetraphenylcyclotetraphosphine-monosulphide„) 1 is obtained in very good yield and purity by the reaction of pentaphenyl-cyclopentaphosphane (2) with sulphur (4 C6H5P: 1 S). Further new methods of preparation are the comproportionation of 2 with (C6H5PS)3, and the reaction of dipotassium-triphenyl-cyclotriphosphide (4) with sulphur dichloride. The IR and 31P-NMR spectra of the title compound indicate unambiguously the heterocyclophosphane structure 1 with a five-membered P4S ring. The elevated stability of this ring system is evident from numerous other formation reactions, which are reported in addition.
    Notes: 1,2,3,4-Tetraphenyl-cyclo-5-thia-1,2,3,4-tetraphoshan (“Tetraphenyl-cyclotetraphosphin-monosulfid”) 1 wird durch Umsetzung von Pentaphenyl-cyclopentaphosphan (2) mit Schwefel (4 C6H5P:1 S) in sehr guter Ausbeute und Reinheit erhalten. Weitere neue Darstellungswege sind die Komproportionierung von 2 und (C6H5PS)3 sowie die Reaktion von Dikalium-triphenyl-cyclotriphosphid (4) mit Schwefeldichlorid. Das IR- und das 31P-NMR-Spektrum der Verbindung sind ein eindeutiges Indiz für die Heterocyclophosphan-Struktur 1 mit fünfgliedrigem P4S-Ring. Die besondere Stabilität dieses Molekelgerüstes geht aus der größeren Zahl weiterer Bildungs-Reaktionen für 1 hervor, über die außerdem berichtet wird.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19744080302
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  • 6
    Electronic Resource
    Electronic Resource
    Zur Kenntnis des Sulfuryl-Disulfamids, O2S(NH—SO2—NH2)2 (1962)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 318 (1962), S. 190-197 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: (H2N-SO2-NH)Na and SO2Cl2 react in cold anhydrous acetonitrile yielding mainly O2S(NH-SO2-NH2)2 (I) and, to a small extent, (O2S-NH)4 (II). Both strongly hygroscopic compounds could not yet be obtained in the pure state. They are readily soluble in water, ethanol, and ether, though the solubility of II in ether is limited.The preparations and properties of the K-, Ba-, and Ag-salt of I are described. Methylation of I by means of diazomethane yields the very stable O2S[N(CH3)-SO2-N(CH3)2]2; its molecular weight confirms the formula given.By interaction of the starting compounds in boiling acetonitrile, the yield of (O2S-NH)4 increases; its Ba- and Ag-salt are characterized.
    Notes: Sulfamid-Natrium und Sulfurylchlorid reagieren in kaltem Acetonitril bei Wasserausschluß bevorzugt nach 2 H2N-SO2-NH-Na + Cl2SO2 → O2S(NH-SO2-NH2)2 + 2 NaCl. Daneben vollzieht sich in geringen Umfange, besser in der Siedehitze 2 H2N-SO2-NH-Na + 2 Cl2SO2 → (O2S-NH)4 + 2 NaCl + 2 HCl. Beide stark hygroskopischen Verbindungen wurden noch nicht rein erhalten, die 7gliedrige Verbindung ist neben anderen Solventien gut in Wasser, Äthanol und Äther, das wasserfreie (O2S-NH)4 gut in Wasser und Alkohol, weniger gut in Äther löslich.Das reine in Wasser mit neutraler Reaktion gut lösliche K-Salz, O2S(NK-SO2-NH2)2, liefert beim trockenen Erhitzen Trisulfimid, (O2S-NK)3, auch beim Erhitzen mit KOH, wobei aber NH3 abgespalten wird. Weiter wurde das in Wasser lösliche O2S(N-SO2-NH2)2 · Ba, 2 H2O und das darin unlösliche O2S(NAg-SO2-NH2)2 erzeugt. Bei tagelanger Einwirkung von ätherischer Diazomethan-Lösung auf eine ebensolche von rohem Sulfuryl-Disulfamid läßt sich das sehr beständige, bei 161° schmelzende O2S[N(CH3)-SO2-N(CH3)2]2 mit dem der Formel entsprechenden Molekulargewicht isolieren.Läßt man die O2SCl2-Umsetzung in siedendem Acetonitril sich vollziehen, so entsteht neben Trisulfimid mehr Tetrasulfimid. Das in kaltem Wasser schwerlösliche Ba2(NSO2)4, 2 H2O ließ sich gewinnen, ebenso das unlösliche (AgNSO2)4, dessen Debyeogramm mit dem in heißem Wasser löslichen (AgNSC2)3 aufgenommen und verglichen wurde.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19623180308
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  • 7
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    Electronic Resource
    Einfache Darstellung von Sulfamid-Monosulfonaten H2N—SO2—N(Me)—SO3Me und Na-Sulfamid-Monosulfosäure-Äthylester H2N—SO2—N(Na)—SO2—OC2H5 (1963)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 324 (1963), S. 297-303 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: H2N—SO2—NH—Na reacts with Cl—SO3H or Cl/SO2—OC2H5 in boiling anhydrous nitromethane or acetonitrile yielding about 70—80% H2N—SO2—N(Na)—SO3Na(I).By means of I, the unknown (H2N—SO2—N—SO3)Ba, 2 H2O and (H2N—SO2—N—SO3)3- [Co(NH3)6]2 → 2H2O are obtained and their properties described.By interaction of H2N—SO2—NH—Na with Cl—SO2—OC2H5 at room temperature, 65% of H2N—SO2—N(Na)—SO2—OC2H5 were isolated. The hydrolysis with water or hydrochloric acid yields O2S(NH2)2 and C2H5O—SO3Na, that with ethanolic NaOH, however, I.
    Notes: Überschüssiges Na-Sulfamid reagiert mit Chloroschwefelsäure sowie deren Äthylester in siedendem Nitromethan oder Acetonitril bei völligem Feuchtigkeitsausschluß nach bzw. zu 70—80% unter Bildung von Na-Sulfamid-Monosulfonat.Das reine, mit stark alkalischer Reaktion in Wasser leichtlösliche Na-Salz H2N—SO2—N(Na)—SO3Na bildet ein Monohydrat. Es wurde zu den noch unbekannten Verbindungen (H2N—SO2—N—SO3)Ba, 2 H2O und (H2N—SO2—N—SO3)3 [Co(NH3)6]2, 2 H2O umgesetzt.Bei der Reaktion von Sulfamid-Natrium mit Cl—SO2—OC2H5 in Acetonitril bei Raumtemperatur entsteht mit 65% Ausbeute das Na-Salz des Sulfamid-Monosulfosäure-Äthylesters: das sich mit alkoholischer KOH zu H2N—SO2—N(Na)—SO3Na, hingegen mit Wasser oder 2 n HCl zu Sulfamid und Na-Äthylsulfat verseifen läßt.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19633240510
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  • 8
    Electronic Resource
    Electronic Resource
    Zur Chemie in Schmelzlösungen. IV. Darstellung von kristallinen Boraten M2+M4+(BO3)2 (1971)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 380 (1971), S. 37-40 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Borates of the compositions formulated above are prepared in crystalline form by cooling their molten solutions in the corresponding borate M2+O · xB2O3. Some properties of the compounds are reported.
    Notes: Die Borate M2+Sn(BO3)2 (M = Mg, Ca, Sr, Ba, Cd, Mn, Co), M2+Zr · (BO3)2 (M = Ca, Sr, Ba, Cd) und BaTi(BO3)2 werden durch Abkühlen einer schmelzflüssigen Lösung in einem Überschuß des jeweiligen Borates M2+O · xB2O3 in kristalliner Form dargestellt. Einige Eigenschaften der Verbindungen werden mitgeteilt.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19713800107
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  • 9
    Electronic Resource
    Electronic Resource
    Zur Chemie in Schmelzlösungen. V. Darstellung kristalliner Halogenowolframate und Halogenomolybdate MeO · MeWO4 · nMeX2 bzw · MeO · MeMoO4 · nMeX2 (1971)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 380 (1971), S. 41-44 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Preparation and crystal growth of halogenotungstates and halogenomolybdates from molten salt solutions are described. Characteristic properties of this new class of compounds are communicated.
    Notes: Darstellung und Züchtung größerer Kristalle der Halogenowolframate und Halogenomolybdate MeO · MeAO4 · nMeX2 (Me = Ca, Sr, Ba; A = Mo, W; n = 1, 1,5; 2; X = Cl, Br) aus Schmelzlösungen werden beschrieben. Einige charakteristische Eigenschaften dieser neuen Klasse von Verbindungen werden angegeben.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19713800108
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  • 10
    Electronic Resource
    Electronic Resource
    Beiträge zur Chemie des Hydrazins und seiner Derivate. XXXVI. Zur Kenntnis der Pernitride und Stickstoff-Komplexe von Barium, Strontium und Calcium (1973)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 396 (1973), S. 1-6 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Contributions to the Chemistry of Hydrazine and its Derivatives. XXXVI. On the Pernitrides and Nitrogen Complexes of Barium, Strontium, and CalciumFor further characterization of the alkaline earth pernitrides M3N4 (M = Ba, Sr, Ca) as well as the alkaline earth-nitrogen complexes, which can be obtained from them, magnetical studies were carried out. Whereas barium and calcium pernitride show paramagnetism and strontium pernitride weak diamagnetism, the nitrogen complexes are diamagnetic. The barium-nitrogen complex was treated with carbon monoxide under high pressures at different temperatures. Although no exact ligand exchange occurred, a partial addition of the CO molecule was noticed. By reaction of barium pernitride with carbon monoxide at 250°C and 450 at barium cyanide was produced in high yield.
    Notes: Zur weiteren Charakterisierung der Erdalkalimetallpernitride Me3N4 (Me = Ba, Sr, Ca) sowie der daraus darstellbaren Erdalkalimetall-Stickstoff-Komplexe wurden magnetische Untersuchungen durchgeführt. Während Barium- sowie Calciumpernitrid Paramagnetismus und Strontiumpernitrid schwachen Diamagnetismus aufwiesen, sind die Stickstoff-Komplexe diamagnetisch. Der Barium-Stickstoff-Komplex wurde unter hohen Drücken bei verschiedenen Temperaturen mit Kohlenmonoxid umgesetzt, wobei zwar kein echter Ligandenaustausch, wohl aber eine teilweise Addition der CO-Molekel beobachtet werden konnte. Die Behandlung von Bariumpernitrid mit Kohlenmonoxid bei etwa 250°C und 450 at liefert in hoher Ausbeute Bariumcyanid.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19733960102
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