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  • Chemistry  (76)
  • Inorganic Chemistry  (16)
  • Atomic, Molecular and Optical Physics  (6)
  • Density functional calculations  (2)
  • Molecular dynamics  (2)
  • Transition states  (2)
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  • 11
    Electronic Resource
    Electronic Resource
    Toward a chemisorption cluster model using the LCGTO-Xα method: Application to Ni(100)/Na (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 275-285 
    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 modified cluster approach for modeling local chemisorption phenomena is suggested on the basis of the linear combination of Gaussian-type orbitals (LCGTO) Xα method. Contractions of the fitting bases are employed to take into account the reduced polarizability of a surface cluster and to access larger cluster sizes. Furthermore, embedding of a cluster in the surface is mimicked by Gaussian broadening of the one-electron levels leading to fractional occupation numbers via a self-consistently determined Fermi energy of the cluster. As a first application results are presented for the clusters NinNa (n = 5, 9, 17) modeling the low coverage limit of the chemisorption system Ni(100)/Na. Calculated bond length, binding energy, and induced “surface” dipole moment show fair agreement with experimental values, indicating a substantial covalent character of alkali bonding on transition metal surfaces even in the zero coverage limit.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340832
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  • 12
    Electronic Resource
    Electronic Resource
    Phosphorverbindungen ungewöhnlicher Koordination, 191) 1,2,4-Diazaphosphole durch [3+2]-Cycloaddition von Diazoverbindungen an ein stabiles Phosphaalkin (1987)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 120 (1987), S. 1645-1652 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Phosphorus Compounds with Unusual Coordination, 191). - 1,2,4-Diazaphospholes by [3+2] Cycloaddition of Diazo Compounds onto a Stable PhosphaalkyneDiazomethyl compounds (2a-h) add regiospecifically onto the phosphaalkyne 1 to the adducts 3 which isomerize by spontaneous H-shift to the 1,2,4-diazaphospholes 4a-h. Only at the reaction 2i + 1 the H-shift is suppressed in favour of a trimethylsilyl migration (→6i). Also at the addition of α-diazo ketones 7a-e onto 1 the primary adducts 8 cannot be isolated as they isomerize by fast acyl-shift to N-acceptor-substituted diazaphospholes (9a-e). In the case of 7a-c parallel to that formation of isomers (11a-c) can be demonstrated. The corresponding reaction sequence of the phosphaalkyne 1 with cyclic α-diazo ketones (12, 14, 16, 18) makes easily accessible annelated representatives of the same structural type (13, 15, 17, 19). Phosphoryl group migrations are responsible for the formation of phosphorylated 1,2,4-diazaphospholes (24-c) at the reaction 1 + 20a-c. N-Acyl and-phosphoryl groups of the rearranged cycloadducts are easily solvolysed (9a-e → 4b, c, j, k; 24a-c → 4b, c; 13 → 25).
    Notes: Diazomethyl-Verbindungen (2a-h) addieren sich regiospezifisch an das Phosphaalkin 1 zu den Addukten 3, die durch spontane H-Verschiebung zu den 1,2,4-Diazaphospholen 4a-h isomerisieren. Nur bei der Reaktion 2i + 1 wird die H-Verschiebung zugunsten einer Trimethylsilyl-Wanderung (→6i) unterdrückt. Auch bei der Addition von α-Diazoketonen 7a-e an 1 lassen sich Primärprodukte 8 nicht isolieren, da sie durch schnelle Acylverschiebung zu N-akzeptorsubstituierten Diazaphospholen (9a-e) isomerisieren. Im Fall von 7a-c kann daneben Isomerenbildung (11a-c) nachgewiesen werden. Die entsprechende Reaktionsfolge des Phosphaalkins 1 mit cyclischen α-Diazoketonen (12, 14, 16, 18) macht anellierte Vertreter des gleichen Strukturtyps (13, 15, 17, 19) leicht zugänglich. Phosphorylgruppen-Wanderungen sind für die Bildung phosphorylierter 1,2,4-Diazaphosphole (24a-c) bei der Reaktion 1 + 20a-c verantwortlich. N-Acyl- und -Phosphorylgruppen der umgelagerten Cycloaddukte unterliegen leicht der Solvolyse (9a-e → 4b, c, j, k; 24a-c → 4b, c; 13 → 25).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19871201007
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  • 13
    Electronic Resource
    Electronic Resource
    Phosphorverbindungen ungewöhnlicher Koordination, 211) Cycloaddition mesoionischer Verbindungen an ein stabiles Phosphaalkin - neue Möglichkeiten in der Synthese von Aza- und Thiaphospholen (1987)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 120 (1987), S. 1809-1813 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Phosphorus Compounds with Unusual Coordination, 211). -Cycloaddition of Mesoionic Compounds onto a Stable Phosphaalkyne - New Facilities in the Synthesis of Aza- and Thiaphospholes1,2,3-Oxadiazolium-5-olates (sydnones) (2a-e) react with the phosphaalkyne 1 under [3 + 2] cycloaddition and following cycloelimination of carbon dioxide to give 1H-1,2,4-diazaphospholes 5a-e. Only in the reaction 1 + 2a the regioisomer 6a can also be detected as by-product. Starting with 1H(or 2H)-1,2,4-diazaphospholes some representatives of the same series are accessible by lithiation and subsequent methylation (7a-c → 8a-c → 5a, c, e). The 1,3-oxazolium-5-olate (münchnone) 12 as well as the 1,3-dithiolium-4-olate 14 react analogously with 1 to yield the 1,3-aza- and 1,3-thiaphosphole 13 and 15, respectively. Constitutional isomeric thiazaphospholes (17, 18) are formed in the reaction of 1 with the 1,3,2-oxathiazolium-5-olate 16.
    Notes: 1,2,3-Oxadiazolium-5-olate (Sydnone) (2a-e) reagieren mit dem Phosphaalkin 1 unter [3 + 2]-Cycloaddition und nachfolgender Kohlendioxid-Cycloeliminierung zu den 1H-1,2,4-Diazaphospholen 5a-e. Nur bei der Umsetzung 1 + 2a kann auch das Regioisomere 6a als Nebenprodukt nachgewiesen werden. Von 1H-(bzw. 2H)-1,2,4-Diazaphospholen ausgehend, sind einige Vertreter der gleichen Reihe durch Lithiierung und anschließende Methylierung zugänglich (7a-c → 8a-c → 5a, c, e). Das 1,3-Oxazolium-5-olat (Münchnon) 12 sowie das 1,3-Dithiolium-4-olat 14 reagieren analog mit 1 zum 1,3-Aza- bzw. 1,3-Thiaphosphol 13 bzw. 15. Konstitutionsisomere Thiazaphosphole (17, 18) werden bei der Umsetzung von 1 mit dem 1,3,2-Oxathiazolium-5-olat 16 gebildet.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19871201107
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  • 14
    Electronic Resource
    Electronic Resource
    Darstellung und Schwingungsspektren von Trimethylsilyl-, Trimethylgermyl- und Trimethylstannyl-tert-butylphosphinen (1974)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 107 (1974), S. 854-868 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthesis and Vibrational Spectra of Trimethylsilyl-, Trimethylgermyl-and Trimethylstannyl-tert-butylphosphinesTrimethylchlorosilane reacts with magnesium and di-tert-butylchlorophosphine, tert-butyl-dichlorophosphine, or PCl3 in tetrahydrofurane to form di tert-butyl(trimethylsilyl)phosphine, tert-butylbis(trimethylsilyl) phosphine, or tris(trimethylsilyl)phosphine respectively in high yields. By reaction between these organosilylphosphines and trimethylgermanim chloride or trimethyltin chloride the corresponding trimethylgermanium - or trimethyltin-phosphines are formed. The i.r., and Raman spectra are discussed.
    Notes: Trimethylchlorsilan reagiert mit Magnesium und Di-tert-butylchlorphosphin, tert- Butyl-dichlorphoshin oder PCl3 in Tetrahydrofuran unter Bildung von Di-tert-butyl(trimethylsilyl)phosphin, tert-Butylbis(trimethylsily)phosphin bzw. Tris(trimethylsilyl)phosphin in hohen Ausbeuten. Durch Umsetzung dieser Organosilylphosphine mit Trimethylgermaniumchlorid oder Trimethylzinnchlorid erhält man die entsprechenden Trimethylgermanium-bzw. Trimethylzinn-phosphine. Die Infrarot-und Raman-Spektren werden diskutiert.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19741070312
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  • 15
    Electronic Resource
    Electronic Resource
    Organometallphosphin-substituierte Übergangsmetallkomplexe, XVIII. Tricarbonyl(organometallphosphin)nickel(0)-Komplexe (1975)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 108 (1975), S. 1630-1641 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Organometalphosphine-substituted Transition Metal Complexes, XVIII. Tricarbonyl(organometalphosphine)nickel(0) ComplexesThe reaction of tetracarbonyl nickel with tri(tert-butyl)phosphine (1), di(tert-butyl)trimethylsilyl-(2), -germyl- (3), -stannylphosphine (4), tert-butyl-bis(trimethylsilyl)- (5), -(germyl)- (6), -(stannyl)-phosphine (7) as well as with tris(trimethylsilyl)- (8), -(germyl)- (9) and -(stannyl)-phosphine (10) results in the elimination of one CO-ligand and the formation of corresponding tricarbonyl-(organophosphine)nickel(0) complexes 1a-10a. The i.r., raman, 1H n.m.r., and 31P n.m.r. spectra are reported and discussed.
    Notes: Tetracarbonylnickel reagiert mit Tri(tert-butyl)phosphin (1), Di(tert-butyl)trimethylsilyl- (2),-germyl- (3), -stannylphosphin (4), tert-Butyl-bis(trimethylsilyl)- (5), -(germyl)- (6), -(stannyl)phosphin (7) sowie mit Tris(trimethylsilyl)- (8), -(germyl)- (9) und -(stannyl)phosphin (10) unter Abspaltung eines CO-Liganden und Bildung entsprechender Tricarbonyl(organometallphosphin)nickel(0)-Komplexe 1a-10a. Die Infrarot-, Raman-, 1H-NMR- und 31P-NMR-Spektren werden mitgeteilt und diskutiert.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19751080532
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  • 16
    Electronic Resource
    Electronic Resource
    Modeling the mechanical properties in polypropylene/polyamide-6 blends with core shell morphology (1995)
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 35 (1995), S. 1917-1922 
    Details
    ISSN: 0032-3888
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Polypropylene/Polyamide-6 (PP.PA) blends containing maleic anhydride grafted elastomers were prepared by reactive blending. Three different types of core shell morphologies were obtained and characterized by transmission electron microscopy (TEM). The midulus of these elastomer midified PP/PA (70/30) blends with core shell type morphology is compared to predictions derived from the Kerner model. The multiphase morphology of these blends could be modeled by sequential application of the Kerner equation to two-phase subinclusions. Using morphological data ontained by TEM, good agreement between experimental and calculated values was ontained. The results are used to tailor PP/Pa-6 blends combining stiffness and toughness.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pen.760352402
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  • 17
    Electronic Resource
    Electronic Resource
    Low temperature modification of polymers by triazolinediones. Electrophilic substitution of poly(oxy-2,6-dimethyl-1,4-phenylene)Dedicated to Prof. H. Sinn on the occasion of his 60th birthday (1989)
    New York : Wiley-Blackwell
    Die Makromolekulare Chemie 190 (1989), S. 1433-1443 
    Details
    ISSN: 0025-116X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Poly(oxy-2,6-dimethyl-1,4-phenylene) (PPE, 8) is reacted with substituted 1,2,4-triazoline-3,5-diones 1 to give the partially substituted poly[oxy-2,6-dimethyl-3-(1,2,4-triazoline-3,5-dione-1-yl)-1,4-phenylene]9. The reaction occurs via electrophilic substitution of the electron-rich PPE with the highly electron deficient triazolinediones 1. For low degrees of substitution, the reaction readily occurs at room temperature. The inherent viscosity decreases with increasing substitution. The results are compared to similarly substituted polybutadiene. The glass transition temperature of the substituted PPE's decreases with the content of triazoline groups, a result which is interpreted by a distortion of the packing in glassy PPE.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/macp.1989.021900623
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  • 18
    Electronic Resource
    Electronic Resource
    An INDO/S-CI treatment including spin-orbit interaction based on Rumer spin functions. Application to the hydrated cerium ion (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 545-555 
    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: We examine the inclusion of spin-orbit effects within the Rumer configuration interaction technique and discuss its implementation in the spectroscopic version of the intermediate neglect of differential overlap model (INDO/S-CI). An efficient strategy for calculating excitation energies, transition moments, and Mulliken populations for Rumer-adapted functions is described. As an example, results are presented for the ground and excited states of the hydrated trivalent cerium ion [Ce(H2O)9]3+, which confirm the low energy assignments to 4ƒ → 5 d transitions split by some 10000 cm-1 through spin-orbit coupling and ligand field interaction. Comparisons are made between this technique and one that we have used previously that utilizes configuration interaction over double-group adapted linear combinations of determinants.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400848
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  • 19
    Electronic Resource
    Electronic Resource
    Activity of Peroxo and Hydroperoxo Complexes of TiIV in Olefin Epoxidation: A Density Functional Model Study of Energetics and Mechanism (1999)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 1999 (1999), S. 2135-2145 
    Details
    ISSN: 1434-1948
    Keywords: Density functional calculations ; Epoxidation ; Peroxo complexes ; Titanium ; Transition states ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Epoxidation of olefins by TiIV peroxo and hydroperoxo (alkylperoxo) complexes was investigated using a hybrid DFT method (B3LYP). Reaction energies and activation barriers for direct oxygen transfer to ethylene as a model olefin were computed for various model complexes to compare the epoxidation activity of Ti(η2-O2) and TiOOR (R = H, CH3) moieties. The activity of complexes with a Ti(O2) peroxo group is shown to be essentially quenched when the coordination sphere of the complex is saturated by strongly basic (σ-donor) ligands. In contrast, the activity of a TiOOH functional group depends only weakly on the saturation of the coordination sphere of the Ti center. Substitution of methyl for hydrogen in a TiOOH group is found to slightly increase the activation barrier of epoxidation. The computational results give preference to reaction paths that involve TiOOR species. The factors governing the activity of Ti(O2) and TiOOR groups, in particular the effects of donor ligands, are discussed on the basis of a molecular orbital analysis.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
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  • 20
    Electronic Resource
    Electronic Resource
    Electronic and magnetic properties of organometallic clusters: From the molecular to the metallic state (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 605-619 
    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: We have performed a linear combination of Gaussian-type orbitals, LCGTO, local density functional, LDF, calculations on a series of low- and high-nuclearity carbonylated Ni clusters and on their naked counterparts. We have found that while the bare Ni clusters do exhibit several features in common with the bulk metal, the low-nuclearity carbonylated clusters do not show any metallic behavior. Signs of a developing metallic character are found for high-nuclearity Ni cluster carbonyls where it is possible to distinguish between “surface” atoms, which are directly interacting with the ligand sphere, and “bulk” atoms, which are only interacting with other metal atoms. Through the analysis of the magnetic properties of these systems it is possible to formulate a general model which rationalizes both the metallic behavior of the free Ni clusters and the nonmetallic behavior in certain carbonylated Ni clusters. This model is based on the perturbations induced by the ligands on the electronic structure of the metal atoms in the cluster. © 1992 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440854
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