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  • 1 University of Gdańsk Department of Chemistry J. Sobieskiego 18 80-952 Gdańsk Poland J. Sobieskiego 18 80-952 Gdańsk Poland
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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.

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  • Impact Factor (2019): 2.731
  • Scimago Journal Rank (2019): 0.415
  • SJR Hirsch-Index (2019): 87
  • SJR Quartile Score (2019): Q3 Condensed Matter Physics
  • SJR Quartile Score (2019): Q3 Physical and Theoretical Chemistry
  • Impact Factor (2018): 2.471
  • Scimago Journal Rank (2018): 0.634
  • SJR Hirsch-Index (2018): 78
  • SJR Quartile Score (2018): Q2 Condensed Matter Physics
  • SJR Quartile Score (2018): Q2 Physical and Theoretical Chemistry

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Journal of Thermal Analysis and Calorimetry
Language English
Size A4
Year of
Foundation
1969
Volumes
per Year
4
Issues
per Year
24
Founder Akadémiai Kiadó
Founder's
Address
H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
Publisher Akadémiai Kiadó
Springer Nature Switzerland AG
Publisher's
Address
H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
CH-6330 Cham, Switzerland Gewerbestrasse 11.
Responsible
Publisher
Chief Executive Officer, Akadémiai Kiadó
ISSN 1388-6150 (Print)
ISSN 1588-2926 (Online)

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