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  • 1
    Electronic Resource
    Electronic Resource
    On the classification and coding of linear reaction mechanisms (1980)
    Springer
    Reaction kinetics and catalysis letters 15 (1980), S. 113-117 
    Details
    ISSN: 1588-2837
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract Классифицированы и кодированы неориентированные кинетические графы соответственно их топологическим свойствам.
    Notes: Abstract Non-oriented kinetic graphs are classified and coded according to their topological properties.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02062393
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  • 2
    Electronic Resource
    Electronic Resource
    On the complexity of linear reaction mechanisms (1980)
    Springer
    Reaction kinetics and catalysis letters 15 (1980), S. 119-123 
    Details
    ISSN: 1588-2837
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract Предлагается индекс комплексности, основанный с одной стороны на структуре кинетических уравнений и с другой стороны на формулах, выведенных для числа максимальных деревьев.
    Notes: Abstract A complexity index is proposed, based on the structure of kinetic equations as well as on the formulas derived for the number of maximal trees.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02062394
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  • 3
    Electronic Resource
    Electronic Resource
    Acrylonitrile adsorption over copper catalysts (1983)
    Springer
    Reaction kinetics and catalysis letters 22 (1983), S. 45-48 
    Details
    ISSN: 1588-2837
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract Адсорбция акрилонитрила на медных и палладий-медных катализаторах приводит к понижению порядка CN-связи. Присутствие палладия усиливает адсорбцию акрилонитрила и способтвует стабилизации меди в нульвалентном состоянии. Прочносвязанные формы адсорбированных молекул воды, по-видимому, не участвуют в реакции гидратации акрилонитрила.
    Notes: Abstract Acrylonitrile adsorption over Cu−Pd catalysts decreases the CN-bond order. The addition of palladium enhances acrylonitrile adsorption and promotes the stabilization of copper in the zerovalent state. Strongly bound forms of adsorbed water molecules are not likely to be involved in acrylonitrile hydration.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02064804
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  • 4
    Electronic Resource
    Electronic Resource
    Catalysis by Pd(I) complexes in olefin isomerization and acetylene carbonylation (1978)
    Springer
    Reaction kinetics and catalysis letters 9 (1978), S. 303-308 
    Details
    ISSN: 1588-2837
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract Карбонилгалогенидные комплексы палладия были испытаны в качестве катализатора процессов изомеризации олефинов и карбонилирования ацетилена. Синтезирован новый комплекс Pd(1) состава MPdJ2·2H2O, где M=Li, Cs. Показано, что синтезированный комплекс активен в процессе карбонилирования ацетилена.
    Notes: Abstract Carbonyl palladium(I) halide complexes have been tested as catalysts of olefin isomerization and acetylene carbonylation reactions. A new complex Pd(I)-MPdJ2.2H2O, where M=Li, Cs has been synthesized. It is shown that Pd(I) complexes are active catalysts in acetylene carbonylation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02070504
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  • 5
    Electronic Resource
    Electronic Resource
    Ab initio calculations of potential energy surface for reaction of nucleophilic addition of H− ion to methylacetylene (1985)
    Springer
    Theoretical and experimental chemistry 21 (1985), S. 290-296 
    Details
    ISSN: 1573-935X
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Within the framework of the Hartree-Fock-Roothaan Method, using double-ξ basis sets 3-21++G and (6-31-H-G//3-21++G), the minimum energy paths (MEPs) have been calculated for reactions of nucleophilic addition of the hydride ion H− to the methylacetylene molecule: CH3-C≡CH+H−→[CH3-CH=CH]− (1) CH3-C≡CH+H−→[CH3-C=CH2]− (2). It has been established that the activation energy for reaction (2) is 7.02 kJ/mole lower than for reaction (1). An analysis has been made of the character of electron density distribution along the MEP of each reaction. It has been shown that distortion of geometry of the reactants plays an important role in intensifying the interaction of the frontier orbitals. The reasons for nonfulfillment of Markownikoff's rule for these reactions have been determined. The results from the calculations are compared with calculations reported in the literature for the related reaction of nucleophilic addition of the hydride ion H− to the acetylene molecule: HC≡CH+H−→[CH2=CH]−.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00523989
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  • 6
    Electronic Resource
    Electronic Resource
    Topological structure of mechanisms of complex reactions (1988)
    Springer
    Theoretical and experimental chemistry 24 (1988), S. 275-284 
    Details
    ISSN: 1573-935X
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A new concept is proposed, the “topological structure of the mechanism of chemical reactions“ (TS), reflecting the set of interrelations of intermediates and reactants. In order to identify the TS of a mechanism, topological information must be obtained through kinetic methods for describing the process, through certain chemical and physical methods of identifying individual links in the TS and through chemical modeling of the stages. Feasibility has been demonstrated for application of graph theory methods in classifying, codifying, and determining the complexity of TS of reaction mechanisms. Techniques are described for identifying the TS of mechanisms of catalytic reactions, involving analysis of the structure of hypothetical nodes of conjugation of stage sequences in the formation of products, and also techniques for purposeful changes in the TS of the mechanism of a complex reaction.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00534552
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  • 7
    Electronic Resource
    Electronic Resource
    Nonempirical calculations of potential-energy surfaces for nucleophilic addition of H− and F− to an acetylene molecule (1989)
    Springer
    Theoretical and experimental chemistry 25 (1989), S. 134-140 
    Details
    ISSN: 1573-935X
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The minimal energy paths for the nucleophilic addition of a hydride ion (H−) and a fluoride ion (F−) to a molecule of acetylene (A) have been calculated with the use of 3–21++G and 3–21+G double basis sets in the framework of the Hartree-Fock-Roothaan method. The values of the total energies of the reactants, transition states, and products have been refined by means of calculations with more complete basis sets [6–31++G// 3–21++G and 6–31++G*//3–21++G for reaction (1); 6–31+G*//3–21+G and 6–31++G**//3–21+G for reaction (2)] and by taking into account the correlation energy for reaction (1) in the framework of the SCEP/6–31++*//3–21++G method. It has been established that the activation energy of reaction (2) is 15.94 kJ/mole lower than that for reaction (1), that reaction (1) is exothermic, and that the enthalpy change accompanying reaction (2) is close to zero. The character of the distribution of the electron density along the minimal energy paths of both reactions has been analyzed, and the differences appearing as a result of the replacement of the soft nucleophile H− by the harder nucleophile F− have been ascertained. The results of the calculations have been compared with the results available in the literature for reaction (1).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01135001
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  • 8
    Electronic Resource
    Electronic Resource
    Nonempirical calculations of the potential-energy fields of the nucleophilic addition of H− and F− to acetylene and methylacetylene molecules (1992)
    Springer
    Theoretical and experimental chemistry 28 (1992), S. 5-10 
    Details
    ISSN: 1573-935X
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract By using the basis 3–21 + G, the minimum-energy routes for the nucleophilic addition to the F− ion to methylacetylene have been calculated within the framework of the Hartree-Fock-Roothaan method according to and against the Markovnikov rule with the formation of the 1-fluoropropenyl and 2-fluoropropenyl anions. The results have been compared with data from previous calculations of the nucleophilic addition of H− and F− to acetylene with the formation of vinyl and fluorovinyl anions, as well as of the nucleophilic addition of H− to methylacetylene according to and against the Markovnikov rule with the formation of the 1-propenyl and 2-propenyl anions. It has been established that the reaction with H− is exothermic, while the reaction with F− is endothermic. The activation energies of the reactions with F− are lower than the activation energies of the corresponding reactions with H−. It is shown that the reactions with H− have a relatively “early” transition state, while the reactions with F− are characterized by a “later” transition state.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01006985
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  • 9
    Electronic Resource
    Electronic Resource
    The acidity scale of HCl solutions in N,N-dimethylformamide (1994)
    Springer
    Russian chemical bulletin 43 (1994), S. 960-963 
    Details
    ISSN: 1573-9171
    Keywords: indicator method ; ionization mechanism ; acidity ; hydrogen chloride ; DMF
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The scale of the thermodynamic acidity of HCl solutions in DMF has been measured at 25 and 39.5 °C up to 15 mol L−1 acid concentration by the indicator method. It is shown that in the HCl-DMF system the ionization of the nitroaniline-derived indicators occurs by the ion pair mechanism. Within the temperature range studied acidity is independent of temperature. Indicators of the nitroaniline series are used.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01558057
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  • 10
    Electronic Resource
    Electronic Resource
    IR Study of ion-molecular interactions in a DMF-HCl system (1993)
    Springer
    Russian chemical bulletin 42 (1993), S. 1511-1516 
    Details
    ISSN: 1573-9171
    Keywords: IR-spectra ; acid-base interactions ; hydrogen bond ; solutions ; hydrochloric acid ; dimethylformamide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The Multiple Attenuated Total Reflection (MATR) IR-spectra of HCl solutions in DMF (0–48.55% HCl) were recorded and analyzed in the range of 900–4000 cm−1. Depending on the ratio of compounds, a variety of complexes (2 DMF) · HCl (1), DMF · HCl (2), DMF · (2 HCl) (3) are formed in the system. The concentrations of the complexes were measured. Complex2 possesses a quasi-ionic structure Me2NHCO...H...Cl. The addition of a DMF molecule to complex2 with formation of complex1 does not result in destruction of the quasi-ionic structure of the DMF-HCl bond. In excess HCl, this structure is decomposed and the complex with the ion pair structure Me2NHCOH+ (ClHCl)− is formed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00699185
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