Laws of ester by exchange of methyl ester 3-(3 ’, 5 '-di-tert.butyl-4 '-hydroxyphenyl) propionic acid with pentaerythritol depends on equilibrium the constants of reversible reactions, and in last stage an the equilibrium constant to <<1. By Quantum - chemical procedure were calculated enthalpies and entropies of balanced reactions. Geometry of molecules calculated in approach РМ6, and visualisation of frames carried out in program ChemBio3d. Thermodynamic equilibrium constants of reversible reactions were found from the equation of Boltsmana, proceeding from value of free energies (DG o). From approach in РМ6 follows that the pentaerythrityl-tris-{3-(3’,5’-di-tert.buthyl-4’-hydroxyphenyl)propionate} is symmetric (m = 0.97 Db) and in this frame energy of a homolytic cleavage of communication О-Н (D (OH)) =347.3 kJ.mol -1. The frame pentaerythrityl-tetrakis-{3-(3’,5’-di-tert.buthyl-4’-hydroxyphenyl)-propionate} is azygomorphous (m =5.6 Db) and D (OH) =321 kJ.mol -1. The geometry of frames affects on energy of homolytic cleavage Н-О of communication (D (OH)) and value coefficient stopping of chain (f) in conditions inhibiting oxidations cumene.
метил-3-(3’,5’-ди-трет. бутил-4’-гидроксифенил)- пропионат, пентаэритрит, переэтерификация, квантово-химический расчет, methyl ester 3- (3 ’, 5 '-di-tert. butyl-4 '-hydroxyphenyl) - propionic acid, pentaerythritol, transesterification, quantum- chemical calculation
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