AB INITIO THEORETICAL STUDY ON ELECTRONIC SPECTRA OF PYRIMIDINE AND TRIAZINE MOLECULES

The azabenzenes are important parent molecular systems for numerous compounds such as the biologically active nicotinic acid or the nucleotides cytosine, uracil, and thymine and have been subjects of extensive spectroscopic studies We report on several π-π* and n-π* singlet and triplet excited states of pyrimidine and s-triazin with different theoretical methods.