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Wellenmechanische Absolutrechnung an einer intramolekularen Radikalreaktion an einem methyl– und hydroxylsubstituierten ungesättigten Kohlenwasserstoff
Author(s) -
Janoschek R.
Publication year - 1968
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560020510
Subject(s) - chemistry , radical , methylene , intramolecular force , tautomer , oxygen , molecule , photochemistry , potential energy surface , medicinal chemistry , stereochemistry , organic chemistry
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.