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  • 1
    Electronic Resource
    Electronic Resource
    Theoretical and Experimental Investigations of The Decomposition of 10-methylacridinium Halides (2000)
    Springer
    Journal of thermal analysis and calorimetry 60 (2000), S. 35-43 
    Details
    ISSN: 1572-8943
    Keywords: kinetics ; 10-methylacridinium halides ; thermodynamics ; thermogravimetric investigations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract 10-Methylacridinium chloride, bromide and iodide were prepared in crystalline forms (the first two salts as monohydrates) and subjected to thermogravimetric investigations. Decomposition of the compounds is initially accompanied by the liberation of water (in case of monohydrates), halomethanes and acridine molecules. As decomposition proceeds, side reactions occur which are reflected in a complex pattern of thermogravimetric curves. TG traces corresponding to the initial decomposition stage were used to determine the kinetic characteristics of the thermal dissociation of the salts. MNDO/d, AM1 and PM3 methods were employed independently to examine reaction pathways and to predict thermodynamic and kinetic barriers for the thermal decomposition of the compounds. These data were subsequently supplemented with theoretically determined crystal lattice energies, which enabled the relevant characteristics for the decomposition of crystalline phases to be predicted. The theoretically predicted characteristics are qualitatively comparable with those originating from thermogravimetric investigations, which allows one to believe that both are valid.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1010160132175
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  • 2
    Electronic Resource
    Electronic Resource
    Thermodynamics and Kinetics of the Thermal Decomposition of N,N,N-trimethylmethanaminium and 1-methylpyridinium Halides (2000)
    Springer
    Journal of thermal analysis and calorimetry 60 (2000), S. 927-941 
    Details
    ISSN: 1572-8943
    Keywords: N,N,N-trimethylmethanaminium and 1-methylpyridinium halides ; mechanism of decomposition ; theoretical and thermoanalytical investigations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The decomposition of the quaternary salts mentioned in the title was examined at the quantum mechanical Hartree-Fock level of theory employing pseudopotentials combined with a SBKJ** basis set. This enabled identification of intermediate and transition state species on the reaction pathway and prediction of the thermodynamic and kinetic barriers to the dissociation of the compounds in the gaseous phase. Application of classical methods permitted the lattice energies of salts, whose crystal structures had been established earlier, to be predicted. Combination of these latter characteristics with the heats of formation of gaseous halide ions (available from the literature) and the relevant cations (obtained at the density functional (B 3LYP)/6-31G**level of theory) provided heats of formation of the salts. On the basis of these values, the thermodynamic and kinetic barriers to the dissociation of the compounds were predicted. The characteristics thus obtained compare quite well with those available in the literature or determined in this work on the basis of TG or DSC measurements. These investigations have shed more light on the mechanism of the thermal dissociation of quaternary salts, and more generally on thermal processes involving solids.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1010120027248
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Enthalpies of Sublimation and Crystal Lattice Energies of 9-Acridinamine and its Derivatives (1998)
    Springer
    Journal of thermal analysis and calorimetry 54 (1998), S. 183-187 
    Details
    ISSN: 1572-8943
    Keywords: acridine ; 9-acridinamine and its derivatives ; crystal lattice energy ; heat of volatilization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Enthalpies of sublimation of acridine, 9-acridinamine, N-methyl-9-acridinamine, 10-methyl-9-acridinimine, N,N-dimethyl-9-acridinamine and N-methyl-10-methyl-9-acridinimine were determined by fitting to thermogravimetric curves with the Clausius-Clapeyron relationship. These values compare well with crystal lattice energies predicted theoretically as the sum of electrostatic, dispersive and repulsive interactions. Partial charges for these calculations were obtained on an ab initio level, while atomic parameters were taken from literature.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1010133306047
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    Paper (German National Licenses)
    Fulltext
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