Gaseous and crystalline phase molecular structures of 4,6-dichloropyrimidine, 2,6-dichloropyrazine and 3,6-dichloropyridazine

Abstract

The gas-phase molecular structures of 4,6-dichloropyrimidine, 2,6-dichloropyrazine and 3,6-dichloropyridazine have been determined by electron diffraction (GED) and ab initio calculations, and are compared to their respective parent compounds to demonstrate the effects of chlorination on ring geometry. The crystal structures of the three dichloro compounds are also reported; the intermolecular contacts leading to distortions in the solid phases have been identified.