Abstract
The consistent valence—force field of alkylthiyl radicals (RS·) was determined for the first time by the solution of an inverse spectral problem. The vibrational spectra of 12 linear and branched RS· forms were calculated. The thermodynamic functions (enthalpy, entropy, heat capacity, and Gibbs free energy) were determined by methods of statistical mechanics in a temperature interval of 298—1500 K. Within the framework of the additive—group approach, the quantitative structure—property relationships were considered for the thermodynamic functions of the RS· radicals, and the parameters of these relationships were calculated.
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Turovtsev, V.V., Orlov, Y.D. & Lebedev, Y.A. Thermodynamic properties and valence—power field of thiyl radicals. Russian Chemical Bulletin 50, 2310–2315 (2001). https://doi.org/10.1023/A:1015062924812
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DOI: https://doi.org/10.1023/A:1015062924812