ISSN:
0941-1216
Schlagwort(e):
Chemistry
;
Organic Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Quantum Chemical Calculations on the Addition of CH3-XFX (X = 0,…,3) to Ethene. I. Semiempirical Investigations by Means of the AM1 MethodAM1 calculations are reported for the homolytical addition of CH3-XFX (X = 0,…,3) to ethene. The structures of the reactants, the products and the transition states, as well as the reaction enthalpies are described reasonably. The calculated activation barriers are significantly different from the experimental activation energies, probably because the parametrisation is not well suited for the energetics of radical species, especially radical transition states. MNDO gives similar results, MINDO/3 fails completely.
Zusätzliches Material:
2 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/prac.19923340307
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