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  • 1
    Electronic Resource
    Electronic Resource
    Quantum-chemical studies of the interaction between furan and pyridine molecules and surface fragments of vanadium oxide catalysts (1980)
    Springer
    Reaction kinetics and catalysis letters 13 (1980), S. 85-90 
    Details
    ISSN: 1588-2837
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract Нсследование методом ППДП/2 взаимдействия молекул фурана и пиридина с координационно-ненасыщенными центрами поверхности ванадий-окисного катализатора показало, что эти молекулы более прочно удержнваются и претерпевают более существенные изменения электронной структуры при координации над центрами, содержашими восстановленные ионы ванадия.
    Notes: Abstract CNDO/2 studies of the interaction between furan and pyridine molecules and coordinatively unsaturated surface centers of vanadium oxide catalysts indicate that these molecules are more tightly bound and undergo more substantial changes in their electronic structure upon coordination to centers, containing reduced vanadium ions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02074176
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  • 2
    Electronic Resource
    Electronic Resource
    Reactivity of methyl derivatives of nitrogenous heterocycles in vapor-phase catalytic oxidation (1986)
    Springer
    Chemistry of heterocyclic compounds 22 (1986), S. 63-66 
    Details
    ISSN: 1573-8353
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A study has been made of the reactivity of methylpyridines, methylpyrazines, and methylquinolines in oxidation in the vapor phase in the presence of β-VO (PO3)2. Relationships have been found between the overall reaction rates of heterocyclic compounds and the charge on the ring nitrogen, and between the partial oxidation rate and the charge on the ring carbon atom adjacent to the methyl group. The partial oxidation rate of methylpyridines is given to a first approximation by the Hammet-type expression lnWa = −3.5 + 4.6 Σσ, with a correlation coefficient of 0.93.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00515425
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  • 3
    Electronic Resource
    Electronic Resource
    Investigation of the adsorption of benzene and carbon monoxide on cationic modifications of Y zeolite by a chromatographic method (1972)
    Springer
    Russian chemical bulletin 21 (1972), S. 1643-1648 
    Details
    ISSN: 1573-9171
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Conclusions 1. The heats of adsorption and retainable volumes of benzene and carbon monoxide on type Y zeolites, containing Na+, Ca2+, Cd2+, Ni2+, Nd3+, and H+ ions were determined. 2. The results obtained can be used to establish the presence of di- and trivalent cations of metals in portions of the structure of synthetic faujasite accessible to the molecules to be adsorbed, the migration of cations among regions, as well as changes in the crystal lattice during various treatments and use of the zeolites. 3. To resolve the indicated problems, benzene is the better adsorbate for Cs2+ and Nd3+ forms, and carbon monoxide for Cd2+ and Ni2+.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00851170
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  • 4
    Electronic Resource
    Electronic Resource
    A quantum-chemical study of indirect interactions between adsorbate molecules on γ-Al2O3 catalyst (1988)
    Springer
    Reaction kinetics and catalysis letters 36 (1988), S. 441-446 
    Details
    ISSN: 1588-2837
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract Продемонстрирована возможность описания эффекта непрямого взаимодействия между молекулами адсорбата (H2O, NH3) на поверхности γ-Al2O3 в рамках ранее предложенной квантово-химической кластерной модели с использованием метода ППДП/2.
    Notes: Abstract A possibility is shown for describing indirect interactions between adsorbate molecules (H2O, NH3) on the surface of γ-Al2O3 in terms of the previously suggested quantum-chemical cluster model using CNDO/2 calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02063845
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  • 5
    Electronic Resource
    Electronic Resource
    Mo CNDO/2 studies of NH3 adsorption on Lewis acidic sites ofγ-Al2O3 surface (1984)
    Springer
    Reaction kinetics and catalysis letters 24 (1984), S. 25-29 
    Details
    ISSN: 1588-2837
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract Методом ППДП/2 с использованием кластерных моделей поверхностных центров показано, что имеющиеся на поверхностиγ-Al2O3 координационноненасыщенные ионы алюминия, обладающие тетраэдрической координацией, являются более сильными льюисовскими кислотами, чем таковые, обладающие октаэдрической координацией. Адсорбция молекулы NH3 на этих центрах сопровождается увеличением угла H−N−H и разрыхлением связи N−H.
    Notes: Abstract CNDO/2 studies of NH3 adsorption in terms of cluster models of theγ-Al2O3 surface sites have revealed that coordinatively unsaturated aluminium ions occupying tetrahedral and octahedral sites are Lewis acids that are stronger in the former case. NH3 molecule adsorption on these sites is accompanied by an increase in the H−N−H bond angle and a weakening of the N−H bond.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02069596
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  • 6
    Electronic Resource
    Electronic Resource
    Quantum chemical models for basic sites on the surface of γ-Al2O3 catalysts (1987)
    Springer
    Reaction kinetics and catalysis letters 34 (1987), S. 137-142 
    Details
    ISSN: 1588-2837
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract Предложены квантово-химические модели для описания электронной структуры кислородных центров, замыкающих октаэдрические (AlO6) и тетраэдрические (AlO4) структурные фрагменты на поверхности γ-Al2O3. Показано, что первые являются относительно более основными. Модели протестированы H+ и молекулой пиррола.
    Notes: Abstract Quantum chemical models are suggested to describe the electronic structure of surface oxygen sites terminating octahedral (AlO6) and tetrahedral (AlO4) fragments of crystalline γ-Al2O3. The former are shown to be relatively more basic. The models have been tested by H+ and pyrrole molecule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02069214
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  • 7
    Electronic Resource
    Electronic Resource
    On the mechanism of water dissociation on the surface of Al2O3. Quantum-chemical calculations (1992)
    Springer
    Reaction kinetics and catalysis letters 46 (1992), S. 173-178 
    Details
    ISSN: 1588-2837
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract Квантово-химический расчет электронной структуры кластеров, моделирующих адсорбционные комплексы на поверхности γ-Al2O3, использован для оценки правомерности двух точек зрения о механизме диссоциации H2O на поверхности этого оксида. Результаты расчета показывают, что диминирующее значение в этом процессе имеет взаимодействие молекул воды с основными центрами поверхности.
    Notes: Abstract Quantum-chemical calculations of clusters modelling adsorption complexes on the γ-Al2O3 surface have been used to evaluate two points of view on the mechanism of surface dissociation of water molecules on this oxide. The calculations show that this process involves interaction of water molecules with basic surface oxygen atoms rather than with Lewis acid sites.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02096694
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