Die Berechnung von Resonanzenergien; das MM2ERW‐Kraftfeld
- 1 November 1991
- journal article
- research article
- Published by Wiley in European Journal of Inorganic Chemistry
- Vol. 124 (11) , 2499-2521
- https://doi.org/10.1002/cber.19911241121
Abstract
Resonance Energy Calculation; the MM2ERW Force Field*The additivity of the thermochemical conjugation energy in acyclic systems allows one to extend force‐field calculations to conjugated π systems without embarking on quantum‐mechanical methods. The approach fails with cyclic delocalized systems, where resonance effects become important. Here the method provides the reference value needed to calculate resonance energies.Keywords
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