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The Fragments-in-Molecules Method Ill. Inductive and Mesomeric Effects

Martin Klessinger ; Organisch-Chemisches Institut der Universitat, D-4400 Munster, W-Germany

Puni tekst: engleski pdf 2.803 Kb

str. 397-403

preuzimanja: 134



Within the framework of the recently developed FIM method
the interaction of FO's is evaluated in two steps: inductive perturbations
are calculated on the basis of the generalized product
approach treating each fragment in the field of all other fragments.
The mesomeric interactions in the composite system are then
obtained from SCF calculations based on these FO's. Applications
to re systems based on the PPP approximation as well as applications
based on the CND0/2 approach show that this definition of
inductive and mesomeric effects is quite natural and useful in
discussing the electronic structure of organic molecules.

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