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ChemInform Abstract: Resonance Energy Calculation; the MM2ERW Force Field
ChemInform Abstract: Resonance Energy Calculation; the MM2ERW Force Field
- 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