Roth, Wolfgang R.; Adamczak, Oliver; Breuckmann, Rolf; Lennartz, Hans Werner; Boese, Roland:
Resonance energy calculation; the MM2ERW force field.
1991
In: Chemische Berichte (Chem.Ber.), Jg. 124 (1991), Heft 11, S. 2499 - 2521
Artikel/Aufsatz in Zeitschrift / Fach: Chemie
Titel:
Resonance energy calculation; the MM2ERW force field.
Autor(in):
Roth, Wolfgang R.; Adamczak, Oliver; Breuckmann, Rolf; Lennartz, Hans Werner; Boese, Roland im Online-Personal- und -Vorlesungsverzeichnis LSF anzeigen
Erscheinungsjahr:
1991
Erschienen in:
Chemische Berichte (Chem.Ber.), Jg. 124 (1991), Heft 11, S. 2499 - 2521
ISSN:

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.