Wellenmechanische Absolutrechnung an einer intramolekularen Radikalreaktion an einem methyl– und hydroxylsubstituierten ungesättigten Kohlenwasserstoff

An energy surface for the intramolecular radical reaction oxygen radical ? methylene radical has been estimated on an important part of the α-Tocopherol molecule (Vitamin E), using the SCF –MO –LC (LCGO ) method. The total energy of the oxygen radical is greater than that of the methylene radical by about 49.6 kcal/Mol. The height of the potential barrier between the two tautomeric radicals was calculated to be 54.6 kcal/Mol. The calculated life time of the oxygen radical was 5.3 sec.