The molecular structures of 2-, 3- and 4-chloropyridine and chloropyrazine in the gas phase by electron diffraction and ab initio calculations†

Abstract

The gas-phase molecular structures of chloropyrazine, 2-, 3- and 4-chloropyridine have been determined by ab initio calculations and by gas-phase electron diffraction (GED) supplemented with rotation constants and restraints based on ab initio calculations. Geometries are compared to those of their respective parent compounds and other related systems to demonstrate the effects of chlorination on ring geometry.