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ChemInform Abstract: Resonance Energy Calculation; the MM2ERW Force Field

ChemInform Abstract: Resonance Energy Calculation; the MM2ERW Force Field

Authors :
H.‐W. Lennartz
R. Breuckmann
Wolfgang R. Roth
Oliver Adamczak
Roland Boese
Source :
ChemInform. 23
Publication Year :
2010
Publisher :
Wiley, 2010.

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.

Details

ISSN :
09317597
Volume :
23
Database :
OpenAIRE
Journal :
ChemInform
Accession number :
edsair.doi...........04bf48a27c18f28bf6911f88821cc22e
Full Text :
https://doi.org/10.1002/chin.199202066