Collect. Czech. Chem. Commun. 1987, 52, 819-829

The correlations and quantum chemical interpretations of some molecular properties of several p-phenylenediamines and related compounds

Günter Gramppa and Peter Pluschkeb

a Institute of Physical and Theoretical Chemistry, University of Erlangen, Egerlandstrasse 3, D-852 Erlangen, F.R.G.
b German Appropriate Technology Exchange, Dag-Hammarskjöld Weg 1, D-6236 Eschborn/Frankfurt, F.R.G.


Quantum chemical calculations of various p-phenylenediamines and related compounds are correlated with different molecular properties, such as electrochemical E1/2-values, ionization potentials, pK-values, UV-VIS spectra, the activation energies of the homogeneous electron self-exchange rates, and the synproportionation constants. All correlations are in good agreement with the predictions of simple HMO-theory.