ABSTRACT
Quantum-chemical calculations by the method of Hartrii-Focks with parameters UHF and RHF 4-replaced 2,6-di-tert.butylphenol values energy homolytic dissociation О-Н of communications – D (OH) are found. Value energy formation and energy of homolytic cleavage D (OH) communications in molecules phenols depend on calculation approach (РМ6 or РМ3) and parameters of a method of Hartrii-Focks. There are dependences D (OH) from k7 reactions 4-substituted investigated 2,6-di-tert.butylphenol with iso-propylbenzene peroxide compound. Results of calculations D (OH) of sterically hindered phenols in approach PM6 with parameter RHF are corrected to experimental data.
