Croatica Chemica Acta, Vol. 56 No. 3, 1983.
Izvorni znanstveni članak
The Fragments-in-Molecules Method Ill. Inductive and Mesomeric Effects
Martin Klessinger
; Organisch-Chemisches Institut der Universitat, D-4400 Munster, W-Germany
Sažetak
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.
Ključne riječi
Hrčak ID:
194209
URI
Datum izdavanja:
1.10.1983.
Posjeta: 613 *