Croatica Chemica Acta, Vol. 57 No. 5, 1984.
Original scientific paper
A Theoretical Study of the 1H-Chemical Shifts of [4n]- and [4n + 2]-Annulenes and their Di- and Tetraanions
Helmut Vogler
; Max-Planck-Institut fur Medizinische Forschung, Abteilung Organische Chemie, Jahnstr. 29, D-6900 Heidelberg, West-Germany
Abstract
A simple MO-theoretical and ao more sophisticated coupled
Hartree-Fock approach are applied to [4n]- and [4n + 2]annulenes.
and their di- and tetraanions in order to delineaote the relationship
between 1H-chemical shifts and ring current, local anisotropic and
net charge effects. The theory rationalizes the observed diatropism
in neutral and negatively charged [N]annulenes with an even
number N and (4n + 2) :n:-electrons and the paratropism in [N]-
annulenes with (4n) :n:-electrons.
Keywords
Hrčak ID:
194080
URI
Publication date:
14.1.1985.
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