Die Berechnung von Resonanzenergien; das MM2ERW‐Kraftfeld

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.