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Zur Rekombinationsenthalpie von Radikalen — Thermochemie der Ringöffnung von Cyclophanen
Author(s) -
Roth Wolfgang R.,
Hopf Henning,
de Meijere Armin,
Hunold Frank,
Börner Sabine,
Neumann Martin,
Wasser Thorsten,
Szurowski Jörg,
Mlynek Cornelia
Publication year - 1996
Publication title -
liebigs annalen
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.825
H-Index - 155
eISSN - 1099-0690
pISSN - 0947-3440
DOI - 10.1002/jlac.199619961229
Subject(s) - chemistry , thermochemistry , enthalpy , standard enthalpy change of formation , radical , thermal decomposition , standard enthalpy of reaction , ring (chemistry) , decomposition , recombination , standard enthalpy of formation , thermodynamics , organic chemistry , physics , biochemistry , gene
Radical Recombination Enthalpy. — Thermochemistry of the Ringopening of Cyclophanes By thermolysis of the cyclophanes 1, 5, 8, 11, 14, 18 , and 21 in the presence of NO or O 2 the enthalpy profiles for the ring opening were determined from the temperature, NO, or O 2 dependance of the trapping rates of the intermediate diradicals. The experimental enthalpy wells, which varied between 3 and 12 kcal · mol ‐1 , can be simulated well with a reaction forcefield making use of the EVBH method of Malrieu et al. This result gives confidence that also meaningful recombination barriers of radicals can be obtained by this method.