Roth, Wolfgang R.; Adamczak, Oliver; Breuckmann, Rolf; Lennartz, Hans Werner; Boese, Roland:

Resonance energy calculation; the MM2ERW force field.

In: Chemische Berichte (Chem.Ber.), Jg. 124 (1991) ; Nr. 11, S. 2499-2521
ISSN: 0009-2940
Zeitschriftenaufsatz / Fach: Chemie
Abstract:
The additivity of the thermochem. conjugation energy in acyclic systems allows one to extend force-field calcns. to conjugated p systems without embarking on quantum-mech. methods. The approach fails with cyclic delocalized systems, where resonance effects become important. Here the method provides the ref. value needed to calc. resonance energies.