Thermodynamic properties and valence—power field of thiyl radicals

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.