Investigation of the electronic spectra of furfuryl- and 2-thienyl-imino derivatives of some heterocycles: molecular orbital treatment

Abstract

The electronic absorption spectra of furylmethylene and thienylmethylene derivatives of 2-aminopyridine, 2-aminopyrimidine and aminopyrazine have been investigated and INDO/S-CI molecular orbital calculations have been performed. The results predicted the position of n–π* transitions which were not observed experimentally. The coefficients of the CI wavefunction were used to predict the type of electronic transitions under consideration. It was confirmed that the anti conformer is the predominant one for the compounds studied.