ISSN:
0947-3440
Keywords:
Diradicals
;
Gasphase kinetics
;
Trapping, NO and O2
;
Supercritical fluid reactions
;
Reaction forcefield
;
Chemistry
;
Organic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Radical Recombination Enthalpy. - Thermochemistry of the Ringopening of CyclophanesBy thermolysis of the cyclophanes 1, 5, 8, 11, 14, 18, and 21 in the presence of NO or O2 the enthalpy profiles for the ring opening were determined from the temperature, NO, or O2 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.
Additional Material:
18 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jlac.199619961229
Permalink