Collect. Czech. Chem. Commun. 1985, 50, 1935-1947

Molecular structure of para-substituted 3-aryl-2-arylmethylene-3-oxopropanenitriles in solution phase

Štefan Marchalína, Václav Jehličkab, Stanislav Böhma, Petr Trškaa and Josef Kuthana

a Department of Organic Chemistry
b Department of Physical Chemistry, Prague Institute of Chemical Technology, 166 28 Prague 6


The conformational structure of the title compounds has been investigated by application of EHT calculations, 1H and 13C NMR spectral measurements, and calculated/found electrical dipole moments. It has been proved that compounds Ia-Ie and IIa-IIf obtained by thermodynamically-controlled Knoevenagel condensation are all E isomers. The dipole moment of compound Ia indicates a partially dipolar structure.