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2. ChemInform Abstract: Resonance Energy Calculation; the MM2ERW Force Field

Author

H.‐W. Lennartz, R. Breuckmann, Wolfgang R. Roth, Oliver Adamczak, and Roland Boese

Subjects
Delocalized electron, Chemistry, Quantum mechanics, Nanotechnology, General Medicine, Conjugated system, Force field (chemistry)
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.

Published
2010
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