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

Janoschek R. | Zendy

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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.

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