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Die Berechnung von Resonanzenergien; das MM2ERW‐Kraftfeld
Author(s) -
Roth Wolfgang R.,
Adamczak Oliver,
Breuckmann Rolf,
Lennartz HansWerner,
Boese Roland
Publication year - 1991
Publication title -
chemische berichte
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 0009-2940
DOI - 10.1002/cber.19911241121
Subject(s) - chemistry , delocalized electron , resonance (particle physics) , computational chemistry , conjugated system , field (mathematics) , thermodynamics , atomic physics , physics , organic chemistry , polymer , pure mathematics , mathematics
Resonance Energy Calculation; the MM2ERW Force Field * The additivity of the thermochemical conjugation energy in acyclic systems allows one to extend force‐field calculations to conjugated π systems without embarking on quantum‐mechanical methods. The approach fails with cyclic delocalized systems, where resonance effects become important. Here the method provides the reference value needed to calculate resonance energies.