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  • Ab-initio SCF calculations  (4)
  • Chemistry  (3)
  • 1
    Digitale Medien
    Digitale Medien
    Ab-initio SCF potential energy surfaces for the nucleophilic attack of hydride on coordinated carbon monoxide (1982)
    Springer
    Theoretical chemistry accounts 61 (1982), S. 587-595 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Nucleophilic addition ; CO activation ; Ab-initio SCF calculations
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Ab-initio SCF calculations are reported for the nucleophilic addition of the hydride ion H− on the iron pentacarbonyl Fe(CO)5 complex. The stereochemistry of the attack has been established from the determination of two potential energy surfaces. The reaction is shown to be highly exothermic and with no activation barrier. This activation of CO towards the nucleophilic addition is rationalized in terms of molecular orbital interactions.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00552671
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Ab-initio SCF potential energy surfaces for the nucleophilic attack of hydride on coordinated carbon monoxide (1982)
    Springer
    Theoretical chemistry accounts 61 (1982), S. 587-595 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Nucleophilic addition ; CO activation ; Ab-initio SCF calculations
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Ab-initio SCF calculations are reported for the nucleophilic addition of the hydride ion H− on the iron pentacarbonyl Fe(CO)5 complex. The stereochemistry of the attack has been established from the determination of two potential energy surfaces. The reaction is shown to be highly exothermic and with no activation barrier. This activation of CO towards the nucleophilic addition is rationalized in terms of molecular orbital interactions.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF02394735
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    Rotational isomerism inbis carbene MOL4 complexes: A theoretical study (1984)
    Springer
    Theoretical chemistry accounts 64 (1984), S. 461-467 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Carbene rotational barriers ; Isolobal analogy ; Ab-initio SCF calculations
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract LCAO-MO-SCF calculations are reported for the different stereoisomers of the Mo(CO)4(CH2)2 and Mo(CO)4[C(NH2)2]2 systems. The substitution of the hydrogen atoms by the amino groups in the carbene ligands leads to an almost zero rotational barrier. Steric interactions are therefore expected to govern the barrier for diaminocarbene ligands which are more bulky than C(NH2)2. The rotational isomerism in thesebis carbene MoL4 systems is also discussed in connection with the isolobal analogy between CH2 and C2H4.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF02399238
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 4
    Digitale Medien
    Digitale Medien
    Rotational isomerism inbis carbene MOL4 complexes: A theoretical study (1984)
    Springer
    Theoretical chemistry accounts 64 (1984), S. 461-467 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Carbene rotational barriers ; Isolobal analogy ; Ab-initio SCF calculations
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract LCAO-MO-SCF calculations are reported for the different stereoisomers of the Mo(CO)4(CH2)2 and Mo(CO)4[C(NH2)2]2 systems. The substitution of the hydrogen atoms by the amino groups in the carbene ligands leads to an almost zero rotational barrier. Steric interactions are therefore expected to govern the barrier for diaminocarbene ligands which are more bulky than C(NH2)2. The rotational isomerism in thesebis carbene MoL4 systems is also discussed in connection with the isolobal analogy between CH2 and C2H4.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00554231
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 5
    Digitale Medien
    Digitale Medien
    Chemoselective polycondensation of isophthaloyl chloride with multifunctional monomers containing hydroxyl groups and sulfamino acid or amino acid moiety (1996)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 34 (1996), S. 493-495 
    Details
    ISSN: 0887-624X
    Schlagwort(e): chemoselective polycondensation ; functional polymer ; aromatic polyester ; hydroxyl group ; sulfamino acid moiety ; amino acid moiety ; Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: No abstract.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 6
    Digitale Medien
    Digitale Medien
    Synthesis of copolyester having quaternary ammonium groups in the main chain (1996)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 34 (1996), S. 2517-2519 
    Details
    ISSN: 0887-624X
    Schlagwort(e): functional polyester ; liquid/solid biphase polycondensation ; tertiary amine group ; heterogeneous polymer reaction ; quaternary ammonium group ; Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Artikel (Nationallizenzen)
  • 7
    Digitale Medien
    Digitale Medien
    Factors affecting dynamic durability of polycarbonate under bending, torsional, and impacting fatigue and in cavitation erosion and dynamic solvent cracking conditions (1976)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Applied Polymer Science 20 (1976), S. 79-92 
    Details
    ISSN: 0021-8995
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: To understand influences of various factors on dynamic durability of engineering plastics, effects of average molecular weights of samples, molding variables, preparing methods of specimens, and fillers on plane and rotational bending, torsional, and impacting fatigue and cavitation erosion and solvent cracking of polycarbonate were studied. From the experimental results, the following tendencies are observed as a whole in case of polycarbonate: The extent of influence of the factors on dynamic durability varies depending on the type of testing. Increase in molecular weight has a favorable effect on dynamic durabilities. Influence of molding conditions is remarkable: especially, deficient drying of resin pellets before molding decreases dynamic durability noticeably, and specimens prepared by injection molding have much better durabilities than those by machaning from extruded sheet. Polyethylene blending has an unfavorable effect on durability, except for Izod-type impact strength and solvent cracking. Reinforcement by glass fiber has a favorable effect on fatigue under constant deformation and cavitation erosion.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/app.1976.070200108
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