Theoretical investigation of the E/Z isomerization and molecular geometries of enamines

Abstract

The E/Z İsomerization of some simple enamines (H2NCH=CHR, R=NO2, CHO, CN, COCH3, COOH) has been investigated by means of quantum-chemical calculations at the HF level using 6-31G* and 6-31+G** basis sets. The single- point MP2 calculations for electron correlation were accomplished for all configurations on the HF/6-31+G** optimized geometries. The results show the Z isomer to be the most stable and intramolecular hydrogen-bonds contribute to the stability.